4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine

C48H44N2 — CID 59533086

IUPAC4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine
SMILESCc1ccc(N(c2ccc(C(C)C)cc2)c2cc3cccc4c(N(c5ccc(C)cc5)c5ccc(C(C)C)cc5)cc5cccc2c5c34)cc1
InChIInChI=1S/C48H44N2/c1-31(2)35-17-25-41(26-18-35)49(39-21-13-33(5)14-22-39)45-29-37-9-8-12-44-46(30-38-10-7-11-43(45)47(38)48(37)44)50(40-23-15-34(6)16-24-40)42-27-19-36(20-28-42)32(3)4/h7-32H,1-6H3
InChIKeyTYTACEBKYXNORP-UHFFFAOYSA-N
MW648.89 g/mol
LogP14.39
Rot. Bonds8

About 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine

4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine (PubChem CID 59533086) has the molecular formula C48H44N2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine.

Molecular Properties

Compound Name4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine
PubChem CID59533086
Molecular FormulaC48H44N2
Molecular Weight648.89 g/mol
Exact Mass648.35
IUPAC Name4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine
SMILESCc1ccc(N(c2ccc(C(C)C)cc2)c2cc3cccc4c(N(c5ccc(C)cc5)c5ccc(C(C)C)cc5)cc5cccc2c5c34)cc1
InChIInChI=1S/C48H44N2/c1-31(2)35-17-25-41(26-18-35)49(39-21-13-33(5)14-22-39)45-29-37-9-8-12-44-46(30-38-10-7-11-43(45)47(38)48(37)44)50(40-23-15-34(6)16-24-40)42-27-19-36(20-28-42)32(3)4/h7-32H,1-6H3
InChIKeyTYTACEBKYXNORP-UHFFFAOYSA-N
XLogP14.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine?
The IUPAC name of 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine (CID 59533086) is 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine.
What is the SMILES notation for 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine?
The canonical SMILES for 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine is Cc1ccc(N(c2ccc(C(C)C)cc2)c2cc3cccc4c(N(c5ccc(C)cc5)c5ccc(C(C)C)cc5)cc5cccc2c5c34)cc1.
What is the InChIKey of 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine?
The InChIKey is TYTACEBKYXNORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2/c1-31(2)35-17-25-41(26-18-35)49(39-21-13-33(5)14-22-39)45-29-37-9-8-12-44-46(30-38-10-7-11-43(45)47(38)48(37)44)50(40-23-15-34(6)16-24-40)42-27-19-36(20-28-42)32(3)4/h7-32H,1-6H3.
What are the key properties of 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine?
4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine has a molecular weight of 648.89 g/mol, XLogP of 14.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine is sourced from PubChem (CID 59533086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).