1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine

C48H48N2 — CID 141437098

IUPAC1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
SMILESCCCCc1cccc2c(N(c3ccccc3)c3ccc(C(C)C)cc3)c3ccccc3c(N(c3ccccc3)c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C48H48N2/c1-6-7-17-38-18-16-25-45-46(38)48(50(40-21-12-9-13-22-40)42-32-28-37(29-33-42)35(4)5)44-24-15-14-23-43(44)47(45)49(39-19-10-8-11-20-39)41-30-26-36(27-31-41)34(2)3/h8-16,18-35H,6-7,17H2,1-5H3
InChIKeyUQZLQIJMKPLGGU-UHFFFAOYSA-N
MW652.93 g/mol
LogP14.52
Rot. Bonds11

About 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine

1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine (PubChem CID 141437098) has the molecular formula C48H48N2 and a molecular weight of 652.93 g/mol. Its IUPAC name is 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
PubChem CID141437098
Molecular FormulaC48H48N2
Molecular Weight652.93 g/mol
Exact Mass652.38
IUPAC Name1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
SMILESCCCCc1cccc2c(N(c3ccccc3)c3ccc(C(C)C)cc3)c3ccccc3c(N(c3ccccc3)c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C48H48N2/c1-6-7-17-38-18-16-25-45-46(38)48(50(40-21-12-9-13-22-40)42-32-28-37(29-33-42)35(4)5)44-24-15-14-23-43(44)47(45)49(39-19-10-8-11-20-39)41-30-26-36(27-31-41)34(2)3/h8-16,18-35H,6-7,17H2,1-5H3
InChIKeyUQZLQIJMKPLGGU-UHFFFAOYSA-N
XLogP14.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine 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 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine?
The IUPAC name of 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine (CID 141437098) is 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine is CCCCc1cccc2c(N(c3ccccc3)c3ccc(C(C)C)cc3)c3ccccc3c(N(c3ccccc3)c3ccc(C(C)C)cc3)c12.
What is the InChIKey of 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine?
The InChIKey is UQZLQIJMKPLGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2/c1-6-7-17-38-18-16-25-45-46(38)48(50(40-21-12-9-13-22-40)42-32-28-37(29-33-42)35(4)5)44-24-15-14-23-43(44)47(45)49(39-19-10-8-11-20-39)41-30-26-36(27-31-41)34(2)3/h8-16,18-35H,6-7,17H2,1-5H3.
What are the key properties of 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine?
1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine has a molecular weight of 652.93 g/mol, XLogP of 14.52, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 141437098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).