9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine

C42H36N2 — CID 22976653

IUPAC9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C42H36N2/c1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36/h5-28H,1-4H3
InChIKeyFWXNJWAXBVMBGL-UHFFFAOYSA-N
MW568.76 g/mol
LogP12.17
Rot. Bonds6

About 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine

9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine (PubChem CID 22976653) has the molecular formula C42H36N2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
PubChem CID22976653
Molecular FormulaC42H36N2
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C42H36N2/c1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36/h5-28H,1-4H3
InChIKeyFWXNJWAXBVMBGL-UHFFFAOYSA-N
XLogP12.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 512.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?
The IUPAC name of 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine (CID 22976653) is 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine is Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?
The InChIKey is FWXNJWAXBVMBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2/c1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36/h5-28H,1-4H3.
What are the key properties of 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?
9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine has a molecular weight of 568.76 g/mol, XLogP of 12.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 22976653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).