1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene

C32H28Br2S2 — CID 102303023

IUPAC1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene
SMILESBrc1ccc(S/C(=C\c2ccccc2)CCCC/C(=C/c2ccccc2)Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C32H28Br2S2/c33-27-15-19-29(20-16-27)35-31(23-25-9-3-1-4-10-25)13-7-8-14-32(24-26-11-5-2-6-12-26)36-30-21-17-28(34)18-22-30/h1-6,9-12,15-24H,7-8,13-14H2/b31-23-,32-24-
InChIKeyLAHCIIMWKYHSNC-PUHRYQSPSA-N
MW636.52 g/mol
LogP11.74
Rot. Bonds11

About 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene

1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene (PubChem CID 102303023) has the molecular formula C32H28Br2S2 and a molecular weight of 636.52 g/mol. Its IUPAC name is 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene
PubChem CID102303023
Molecular FormulaC32H28Br2S2
Molecular Weight636.52 g/mol
Exact Mass634.00
IUPAC Name1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene
SMILESBrc1ccc(S/C(=C\c2ccccc2)CCCC/C(=C/c2ccccc2)Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C32H28Br2S2/c33-27-15-19-29(20-16-27)35-31(23-25-9-3-1-4-10-25)13-7-8-14-32(24-26-11-5-2-6-12-26)36-30-21-17-28(34)18-22-30/h1-6,9-12,15-24H,7-8,13-14H2/b31-23-,32-24-
InChIKeyLAHCIIMWKYHSNC-PUHRYQSPSA-N
XLogP11.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.52
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
CID 100922757
1-bromo-4-[(1Z,6Z)-7-(4-bromophenyl)-2,6-diphenylhepta-1,6-dienyl]benzene
CID 101013816
(5Z,7Z)-5,8-bis(phenylsulfanyl)dodeca-5,7-diene-1,12-diol
CID 102303025
[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
CID 11364539
(Z)-5-phenylsulfanyl-6-thiophen-2-ylhex-5-en-1-ol
CID 11415071
[(Z)-2-benzylsulfanyloct-1-enyl]benzene
CID 11358816
1-bromo-4-[(E)-2-chloro-1-phenylethenyl]sulfanylbenzene
CID 139262827
1-bromo-4-(1-fluoro-2-phenylethenyl)benzene
CID 154707764
(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 68540997
[(E)-tridec-6-en-6-yl]sulfanylbenzene
CID 102371655
[(Z)-nonadec-9-en-9-yl]sulfanylbenzene
CID 100973714
(E)-3-phenylsulfanyldec-2-enal
CID 15529409

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene?
The IUPAC name of 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene (CID 102303023) is 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene?
The canonical SMILES for 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene is Brc1ccc(S/C(=C\c2ccccc2)CCCC/C(=C/c2ccccc2)Sc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene?
The InChIKey is LAHCIIMWKYHSNC-PUHRYQSPSA-N. The full InChI is InChI=1S/C32H28Br2S2/c33-27-15-19-29(20-16-27)35-31(23-25-9-3-1-4-10-25)13-7-8-14-32(24-26-11-5-2-6-12-26)36-30-21-17-28(34)18-22-30/h1-6,9-12,15-24H,7-8,13-14H2/b31-23-,32-24-.
What are the key properties of 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene?
1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene has a molecular weight of 636.52 g/mol, XLogP of 11.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene is sourced from PubChem (CID 102303023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).