2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine

C44H39NS — CID 118439135

IUPAC2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine
SMILESC=C1CCC(N(c2ccccc2)c2ccccc2C)CCc2cc(-c3ccc(-c4cccc(-c5ccccc5)c4)cc3)ccc2S1
InChIInChI=1S/C44H39NS/c1-32-12-9-10-19-43(32)45(41-17-7-4-8-18-41)42-27-20-33(2)46-44-29-26-39(31-40(44)25-28-42)36-23-21-35(22-24-36)38-16-11-15-37(30-38)34-13-5-3-6-14-34/h3-19,21-24,26,29-31,42H,2,20,25,27-28H2,1H3
InChIKeyVKPQABKUUSXTMV-UHFFFAOYSA-N
MW613.87 g/mol
LogP12.54
Rot. Bonds6

About 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine

2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine (PubChem CID 118439135) has the molecular formula C44H39NS and a molecular weight of 613.87 g/mol. Its IUPAC name is 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine.

Molecular Properties

Compound Name2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine
PubChem CID118439135
Molecular FormulaC44H39NS
Molecular Weight613.87 g/mol
Exact Mass613.28
IUPAC Name2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine
SMILESC=C1CCC(N(c2ccccc2)c2ccccc2C)CCc2cc(-c3ccc(-c4cccc(-c5ccccc5)c4)cc3)ccc2S1
InChIInChI=1S/C44H39NS/c1-32-12-9-10-19-43(32)45(41-17-7-4-8-18-41)42-27-20-33(2)46-44-29-26-39(31-40(44)25-28-42)36-23-21-35(22-24-36)38-16-11-15-37(30-38)34-13-5-3-6-14-34/h3-19,21-24,26,29-31,42H,2,20,25,27-28H2,1H3
InChIKeyVKPQABKUUSXTMV-UHFFFAOYSA-N
XLogP12.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.87
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine?
The IUPAC name of 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine (CID 118439135) is 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine.
What is the SMILES notation for 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine?
The canonical SMILES for 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine is C=C1CCC(N(c2ccccc2)c2ccccc2C)CCc2cc(-c3ccc(-c4cccc(-c5ccccc5)c4)cc3)ccc2S1.
What is the InChIKey of 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine?
The InChIKey is VKPQABKUUSXTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39NS/c1-32-12-9-10-19-43(32)45(41-17-7-4-8-18-41)42-27-20-33(2)46-44-29-26-39(31-40(44)25-28-42)36-23-21-35(22-24-36)38-16-11-15-37(30-38)34-13-5-3-6-14-34/h3-19,21-24,26,29-31,42H,2,20,25,27-28H2,1H3.
What are the key properties of 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine?
2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine has a molecular weight of 613.87 g/mol, XLogP of 12.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine is sourced from PubChem (CID 118439135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).