N,N-bis(4-methylphenyl)pyren-1-amine

C30H23N — CID 15279340

IUPACN,N-bis(4-methylphenyl)pyren-1-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C30H23N/c1-20-6-14-25(15-7-20)31(26-16-8-21(2)9-17-26)28-19-13-24-11-10-22-4-3-5-23-12-18-27(28)30(24)29(22)23/h3-19H,1-2H3
InChIKeyJDNBBPWIBVHESD-UHFFFAOYSA-N
MW397.52 g/mol
LogP8.67
Rot. Bonds3

About N,N-bis(4-methylphenyl)pyren-1-amine

N,N-bis(4-methylphenyl)pyren-1-amine (PubChem CID 15279340) has the molecular formula C30H23N and a molecular weight of 397.52 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)pyren-1-amine.

Molecular Properties

Compound NameN,N-bis(4-methylphenyl)pyren-1-amine
PubChem CID15279340
Molecular FormulaC30H23N
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC NameN,N-bis(4-methylphenyl)pyren-1-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C30H23N/c1-20-6-14-25(15-7-20)31(26-16-8-21(2)9-17-26)28-19-13-24-11-10-22-4-3-5-23-12-18-27(28)30(24)29(22)23/h3-19H,1-2H3
InChIKeyJDNBBPWIBVHESD-UHFFFAOYSA-N
XLogP8.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methylphenyl)pyren-1-amine?
The IUPAC name of N,N-bis(4-methylphenyl)pyren-1-amine (CID 15279340) is N,N-bis(4-methylphenyl)pyren-1-amine.
What is the SMILES notation for N,N-bis(4-methylphenyl)pyren-1-amine?
The canonical SMILES for N,N-bis(4-methylphenyl)pyren-1-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N,N-bis(4-methylphenyl)pyren-1-amine?
The InChIKey is JDNBBPWIBVHESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N/c1-20-6-14-25(15-7-20)31(26-16-8-21(2)9-17-26)28-19-13-24-11-10-22-4-3-5-23-12-18-27(28)30(24)29(22)23/h3-19H,1-2H3.
What are the key properties of N,N-bis(4-methylphenyl)pyren-1-amine?
N,N-bis(4-methylphenyl)pyren-1-amine has a molecular weight of 397.52 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-methylphenyl)pyren-1-amine is sourced from PubChem (CID 15279340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).