1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene

C36H20Cl2S4 — CID 102135322

IUPAC1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene
SMILESClc1ccc(Sc2cccc3cccc(SC#CC#CSc4cccc5cccc(Sc6ccc(Cl)cc6)c45)c23)cc1
InChIInChI=1S/C36H20Cl2S4/c37-27-15-19-29(20-16-27)41-33-13-5-9-25-7-3-11-31(35(25)33)39-23-1-2-24-40-32-12-4-8-26-10-6-14-34(36(26)32)42-30-21-17-28(38)18-22-30/h3-22H
InChIKeyCVSAMPYKSJGSIZ-UHFFFAOYSA-N
MW651.73 g/mol
LogP12.41
Rot. Bonds6

About 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene

1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene (PubChem CID 102135322) has the molecular formula C36H20Cl2S4 and a molecular weight of 651.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene
PubChem CID102135322
Molecular FormulaC36H20Cl2S4
Molecular Weight651.73 g/mol
Exact Mass649.98
IUPAC Name1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene
SMILESClc1ccc(Sc2cccc3cccc(SC#CC#CSc4cccc5cccc(Sc6ccc(Cl)cc6)c45)c23)cc1
InChIInChI=1S/C36H20Cl2S4/c37-27-15-19-29(20-16-27)41-33-13-5-9-25-7-3-11-31(35(25)33)39-23-1-2-24-40-32-12-4-8-26-10-6-14-34(36(26)32)42-30-21-17-28(38)18-22-30/h3-22H
InChIKeyCVSAMPYKSJGSIZ-UHFFFAOYSA-N
XLogP12.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene (CID 102135322) is 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene is Clc1ccc(Sc2cccc3cccc(SC#CC#CSc4cccc5cccc(Sc6ccc(Cl)cc6)c45)c23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene?
The InChIKey is CVSAMPYKSJGSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20Cl2S4/c37-27-15-19-29(20-16-27)41-33-13-5-9-25-7-3-11-31(35(25)33)39-23-1-2-24-40-32-12-4-8-26-10-6-14-34(36(26)32)42-30-21-17-28(38)18-22-30/h3-22H.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene?
1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene has a molecular weight of 651.73 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-8-[4-[8-(4-chlorophenyl)sulfanylnaphthalen-1-yl]sulfanylbuta-1,3-diynylsulfanyl]naphthalene is sourced from PubChem (CID 102135322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).