4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine

C27H20S — CID 146914964

IUPAC4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine
SMILESCc1cccc(-c2cccc(-c3cccc4c3C=Cc3ccccc3S4)c2)c1
InChIInChI=1S/C27H20S/c1-19-7-4-9-21(17-19)22-10-5-11-23(18-22)24-12-6-14-27-25(24)16-15-20-8-2-3-13-26(20)28-27/h2-18H,1H3
InChIKeyACBCPQFQRVALKQ-UHFFFAOYSA-N
MW376.52 g/mol
LogP7.96
Rot. Bonds2

About 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine

4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine (PubChem CID 146914964) has the molecular formula C27H20S and a molecular weight of 376.52 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine
PubChem CID146914964
Molecular FormulaC27H20S
Molecular Weight376.52 g/mol
Exact Mass376.13
IUPAC Name4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine
SMILESCc1cccc(-c2cccc(-c3cccc4c3C=Cc3ccccc3S4)c2)c1
InChIInChI=1S/C27H20S/c1-19-7-4-9-21(17-19)22-10-5-11-23(18-22)24-12-6-14-27-25(24)16-15-20-8-2-3-13-26(20)28-27/h2-18H,1H3
InChIKeyACBCPQFQRVALKQ-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[3-[4-[2-(3-methylphenyl)phenyl]phenyl]phenyl]benzene
CID 153455101
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286
1-methyl-4-[2-(3-phenylphenyl)phenyl]benzene
CID 58390014
1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene
CID 59552772
ethane;1-methyl-2-(3-phenylphenyl)benzene;1-methyl-2-(4-phenylphenyl)benzene;1-methyl-3-(2-phenylphenyl)benzene;1-methyl-3-(3-phenylphenyl)benzene;1-methyl-3-(4-phenylphenyl)benzene;1-methyl-4-(3-phenylphenyl)benzene
CID 158292689
1,2-bis(3-methylphenyl)benzene;1,3-bis(3-methylphenyl)benzene;1-methyl-2-[2-(3-methylphenyl)phenyl]benzene;1-methyl-2-[3-(3-methylphenyl)phenyl]benzene;1-methyl-3-[3-(4-methylphenyl)phenyl]benzene;1-methyl-4-[2-(3-methylphenyl)phenyl]benzene
CID 162017354
1,4-bis[3-(4-methylphenyl)phenyl]-2,5-diphenylbenzene;1,3-bis[3-(3-methylphenyl)-5-phenylphenyl]-5-phenylbenzene;1-methyl-2-[3-[2-[2-[3-(2-methylphenyl)phenyl]phenyl]phenyl]phenyl]benzene;1-methyl-4-[3-[2-[2-[3-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]benzene;1-methyl-4-[3-[3-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]benzene;1-(3-methylphenyl)-3-[2-[2-[3-(3-methylphenyl)phenyl]phenyl]phenyl]benzene
CID 159620080
1,3-dimethyl-5-(3-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene
CID 143743281
1,3-dimethyl-5-[3-methyl-5-[3-methyl-5-(3-methylphenyl)phenyl]phenyl]benzene
CID 140856009
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine?
The IUPAC name of 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine (CID 146914964) is 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine.
What is the SMILES notation for 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine?
The canonical SMILES for 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine is Cc1cccc(-c2cccc(-c3cccc4c3C=Cc3ccccc3S4)c2)c1.
What is the InChIKey of 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine?
The InChIKey is ACBCPQFQRVALKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20S/c1-19-7-4-9-21(17-19)22-10-5-11-23(18-22)24-12-6-14-27-25(24)16-15-20-8-2-3-13-26(20)28-27/h2-18H,1H3.
What are the key properties of 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine?
4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine has a molecular weight of 376.52 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine is sourced from PubChem (CID 146914964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).