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CAS 1253900-41-2 (E)-1,2-Bis(2-naphthyl)-1,2-bis(1,1,3,3,5,5,7,7-octaethyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)disilene molecular structure lightbox
CAS RN: 1253900-41-2

(E)-1,2-Bis(2-naphthyl)-1,2-bis(1,1,3,3,5,5,7,7-octaethyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)disilene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260128 10mg Out of stock 30 business days Inquiry
  • Product code: ICTB4422
  • Purity/Analytical Methods: >97.0%(HPLC)
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1253900-41-2 / (E)-naphthalen-2-yl-[naphthalen-2-yl-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)silylidene]-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)silane

Standard CAS: 1253900-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253900-41-2
Multi CAS
No
Molecular Formula
C76H104Si2
Molecular Weight
1073.800000
Exact Mass
1072.767656
SMILES
CCC1(CC(C2=C(C3=C(C=C21)C(CC3(CC)CC)(CC)CC)/[Si](=[Si](\C4=CC5=CC=CC=C5C=C4)/C6=C7C(=CC8=C6C(CC8(CC)CC)(CC)CC)C(CC7(CC)CC)(CC)CC)/C9=CC1=CC=CC=C1C=C9)(CC)CC)CC
InChI
InChI=1S/C76H104Si2/c1-17-69(18-2)49-73(25-9,26-10)63-59(69)47-60-64(74(27-11,28-12)50-70(60,19-3)20-4)67(63)77(57-43-41-53-37-33-35-39-55(53)45-57)78(58-44-42-54-38-34-36-40-56(54)46-58)68-65-61(71(21-5,22-6)51-75(65,29-13)30-14)48-62-66(68)76(31-15,32-16)52-72(62,23-7)24-8/h33-48H,17-32,49-52H2,1-16H3/b78-77+
InChIKey
JCRYFUKOTHHJSV-JKNXPUSASA-N

Computed Properties

Structural Parameters

Heavy atom count
78
Aromatic heavy atom count
32
Fraction Csp3
0.58
Rotatable bonds
20
Molar refractivity
347.37
TPSA
0.0000

LogP / Solubility

WLOGP
19.07
MLOGP
16.88
XLogP3
19.07
Consensus LogP
18.34
Log S (ESOL)
-17.49
Class (ESOL)
Insoluble
Log S (Ali)
-22.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.87
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)
4.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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