3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine

C50H34N2S — CID 139840466

IUPAC3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
SMILESCc1c(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)sc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)c1C
InChIInChI=1S/C50H34N2S/c1-31-32(2)50(52(40-17-7-4-8-18-40)44-30-26-38-22-20-34-12-10-14-36-24-28-42(44)48(38)46(34)36)53-49(31)51(39-15-5-3-6-16-39)43-29-25-37-21-19-33-11-9-13-35-23-27-41(43)47(37)45(33)35/h3-30H,1-2H3
InChIKeySQPBWMLQNIYOCL-UHFFFAOYSA-N
MW694.90 g/mol
LogP15.10
Rot. Bonds6

About 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine

3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine (PubChem CID 139840466) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine.

Molecular Properties

Compound Name3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
PubChem CID139840466
Molecular FormulaC50H34N2S
Molecular Weight694.90 g/mol
Exact Mass694.24
IUPAC Name3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
SMILESCc1c(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)sc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)c1C
InChIInChI=1S/C50H34N2S/c1-31-32(2)50(52(40-17-7-4-8-18-40)44-30-26-38-22-20-34-12-10-14-36-24-28-42(44)48(38)46(34)36)53-49(31)51(39-15-5-3-6-16-39)43-29-25-37-21-19-33-11-9-13-35-23-27-41(43)47(37)45(33)35/h3-30H,1-2H3
InChIKeySQPBWMLQNIYOCL-UHFFFAOYSA-N
XLogP15.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
CID 139840479
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
3-methyl-N-phenyl-N-pyren-1-ylfuran-2-amine
CID 139844415
N-phenyl-N-pyren-1-yl-5-[5-(N-pyren-1-ylanilino)furan-2-yl]furan-2-amine
CID 139844336
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
N-(4-methylphenyl)-N-[4-(2-phenylethenyl)phenyl]pyren-1-amine
CID 54213443
1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062810
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine?
The IUPAC name of 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine (CID 139840466) is 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine.
What is the SMILES notation for 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine?
The canonical SMILES for 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine is Cc1c(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)sc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)c1C.
What is the InChIKey of 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine?
The InChIKey is SQPBWMLQNIYOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S/c1-31-32(2)50(52(40-17-7-4-8-18-40)44-30-26-38-22-20-34-12-10-14-36-24-28-42(44)48(38)46(34)36)53-49(31)51(39-15-5-3-6-16-39)43-29-25-37-21-19-33-11-9-13-35-23-27-41(43)47(37)45(33)35/h3-30H,1-2H3.
What are the key properties of 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine?
3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine has a molecular weight of 694.90 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-N,5-N-diphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine is sourced from PubChem (CID 139840466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).