6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine

C45H29N — CID 157459476

IUPAC6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine
SMILESCc1cc(C#Cc2ccccc2)c2ccc3c(N(c4ccccc4)c4ccccc4)cc(C#Cc4ccccc4)c4ccc1c2c43
InChIInChI=1S/C45H29N/c1-32-30-35(24-22-33-14-6-2-7-15-33)40-28-29-42-43(46(37-18-10-4-11-19-37)38-20-12-5-13-21-38)31-36(25-23-34-16-8-3-9-17-34)41-27-26-39(32)44(40)45(41)42/h2-21,26-31H,1H3
InChIKeyHKPCWEONBRJSQB-UHFFFAOYSA-N
MW583.73 g/mol
LogP11.16
Rot. Bonds3

About 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine

6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine (PubChem CID 157459476) has the molecular formula C45H29N and a molecular weight of 583.73 g/mol. Its IUPAC name is 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine.

Molecular Properties

Compound Name6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine
PubChem CID157459476
Molecular FormulaC45H29N
Molecular Weight583.73 g/mol
Exact Mass583.23
IUPAC Name6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine
SMILESCc1cc(C#Cc2ccccc2)c2ccc3c(N(c4ccccc4)c4ccccc4)cc(C#Cc4ccccc4)c4ccc1c2c43
InChIInChI=1S/C45H29N/c1-32-30-35(24-22-33-14-6-2-7-15-33)40-28-29-42-43(46(37-18-10-4-11-19-37)38-20-12-5-13-21-38)31-36(25-23-34-16-8-3-9-17-34)41-27-26-39(32)44(40)45(41)42/h2-21,26-31H,1H3
InChIKeyHKPCWEONBRJSQB-UHFFFAOYSA-N
XLogP11.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine
CID 162049855
1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine
CID 155119226
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline
CID 155119360
3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine
CID 59645632
1-N,6-N-di(dibenzofuran-2-yl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58461968
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline
CID 155614851
1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine
CID 118581624
3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062664
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile
CID 58050698
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine?
The IUPAC name of 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine (CID 157459476) is 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine.
What is the SMILES notation for 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine?
The canonical SMILES for 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine is Cc1cc(C#Cc2ccccc2)c2ccc3c(N(c4ccccc4)c4ccccc4)cc(C#Cc4ccccc4)c4ccc1c2c43.
What is the InChIKey of 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine?
The InChIKey is HKPCWEONBRJSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N/c1-32-30-35(24-22-33-14-6-2-7-15-33)40-28-29-42-43(46(37-18-10-4-11-19-37)38-20-12-5-13-21-38)31-36(25-23-34-16-8-3-9-17-34)41-27-26-39(32)44(40)45(41)42/h2-21,26-31H,1H3.
What are the key properties of 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine?
6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine has a molecular weight of 583.73 g/mol, XLogP of 11.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine is sourced from PubChem (CID 157459476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).