![CAS 1042671-77-1 (11bS)-4-mercapto-2,6-bis[2,4,6-tris(1-methylethyl)phenyl]-4-oxide-Dinaphtho[2,1-d:1′,2’f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1042671-77-1.gif)
CAS RN: 1042671-77-1
(11bS)-4-mercapto-2,6-bis[2,4,6-tris(1-methylethyl)phenyl]-4-oxide-Dinaphtho[2,1-d:1′,2’f][1,3,2]dioxaphosphepin
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1042671-77-1
- Purity/Analytical Methods: >99.0%
1042671-77-1 / 13-hydroxy-13-sulfanylidene-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
4-oxide | (11bR)-4-Mercapto-2,6-bis(2,4,6-triisopropylphenyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide | MFCD28139331
Basic Information
CAS
1042671-77-1
Multi CAS
No
Molecular Formula
C50H57O3PS
Molecular Weight
769.000000
Exact Mass
768.376604
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC3=CC=CC=C3C4=C2OP(=S)(OC5=C4C6=CC=CC=C6C=C5C7=C(C=C(C=C7C(C)C)C(C)C)C(C)C)O)C(C)C
InChI
InChI=1S/C50H57O3PS/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47-48-38-20-16-14-18-34(38)22-44(50(48)53-54(51,55)52-49(43)47)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32H,1-12H3,(H,51,55)
InChIKey
KBJAESAFUNDRHJ-UHFFFAOYSA-N
Synonyms
4-oxide
(11bR)-4-Mercapto-2,6-bis(2,4,6-triisopropylphenyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide
MFCD28139331
(11bS)-4-Mercapto-2,6-bis(2,4,6-triisopropylphenyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide
(S)-4-Hydroxy-2,6-bis(2,4,6-triisopropylphenyl)dinaphtho-[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-sulfide
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
32
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
240.06
TPSA
38.69
LogP / Solubility
WLOGP
15.72
MLOGP
13.9
XLogP3
16.6
Consensus LogP
15.41
Log S (ESOL)
-14.42
Class (ESOL)
Insoluble
Log S (Ali)
-17.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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