1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene

C38H30S4 — CID 134867003

IUPAC1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene
SMILESc1ccc(SC(Sc2ccccc2)c2ccc(-c3ccc(C(Sc4ccccc4)Sc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H30S4/c1-5-13-33(14-6-1)39-37(40-34-15-7-2-8-16-34)31-25-21-29(22-26-31)30-23-27-32(28-24-30)38(41-35-17-9-3-10-18-35)42-36-19-11-4-12-20-36/h1-28,37-38H
InChIKeyQUDPIYBJPRXOEQ-UHFFFAOYSA-N
MW614.93 g/mol
LogP12.52
Rot. Bonds11

About 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene

1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene (PubChem CID 134867003) has the molecular formula C38H30S4 and a molecular weight of 614.93 g/mol. Its IUPAC name is 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene.

Molecular Properties

Compound Name1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene
PubChem CID134867003
Molecular FormulaC38H30S4
Molecular Weight614.93 g/mol
Exact Mass614.12
IUPAC Name1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene
SMILESc1ccc(SC(Sc2ccccc2)c2ccc(-c3ccc(C(Sc4ccccc4)Sc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H30S4/c1-5-13-33(14-6-1)39-37(40-34-15-7-2-8-16-34)31-25-21-29(22-26-31)30-23-27-32(28-24-30)38(41-35-17-9-3-10-18-35)42-36-19-11-4-12-20-36/h1-28,37-38H
InChIKeyQUDPIYBJPRXOEQ-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.93
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene?
The IUPAC name of 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene (CID 134867003) is 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene.
What is the SMILES notation for 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene?
The canonical SMILES for 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene is c1ccc(SC(Sc2ccccc2)c2ccc(-c3ccc(C(Sc4ccccc4)Sc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene?
The InChIKey is QUDPIYBJPRXOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30S4/c1-5-13-33(14-6-1)39-37(40-34-15-7-2-8-16-34)31-25-21-29(22-26-31)30-23-27-32(28-24-30)38(41-35-17-9-3-10-18-35)42-36-19-11-4-12-20-36/h1-28,37-38H.
What are the key properties of 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene?
1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene has a molecular weight of 614.93 g/mol, XLogP of 12.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(phenylsulfanyl)methyl]-4-[4-[bis(phenylsulfanyl)methyl]phenyl]benzene is sourced from PubChem (CID 134867003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).