![CAS 2635339-79-4 5H-Dibenz[b,f]azepine, 5-[(11bS)-9,14-diiododinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2635339-79-4.gif)
CAS RN: 2635339-79-4
5H-Dibenz[b,f]azepine, 5-[(11bS)-9,14-diiododinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2635339-79-4
- Purity/Analytical Methods: >99.0%
2635339-79-4 / 11-(6,20-diiodo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl)benzo[b][1]benzazepine
Basic Information
CAS
2635339-79-4
Multi CAS
No
Molecular Formula
C34H20I2NO2P
Molecular Weight
759.300000
Exact Mass
758.932110
SMILES
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2P4OC5=C(C6=C(C=C5)C=C(C=C6)I)C7=C(O4)C=CC8=C7C=CC(=C8)I
InChI
InChI=1S/C34H20I2NO2P/c35-25-13-15-27-23(19-25)11-17-31-33(27)34-28-16-14-26(36)20-24(28)12-18-32(34)39-40(38-31)37-29-7-3-1-5-21(29)9-10-22-6-2-4-8-30(22)37/h1-20H
InChIKey
WKHSEEROYQFCPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
35
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
186.12
TPSA
29.52
LogP / Solubility
WLOGP
11.89
MLOGP
10.53
XLogP3
11.2
Consensus LogP
11.21
Log S (ESOL)
-12.62
Class (ESOL)
Insoluble
Log S (Ali)
-14.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.58
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.09
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
6.5
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![CAS 2635339-84-1 (11bS)-8,9,10,11,12,13,14,15-Octahydro-4-hydroxy-2,6-bis[4-(trifluoromethyl)phenyl]-4-oxide-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB83152100.gif)
![CAS 2635339-85-2 Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin, 8,9,10,11,12,13,14,15-octahydro-4-hydroxy-2,6-bis(4-methoxyphenyl)-, 4-oxide, (11bS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2635339-85-2.gif)
