4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine

C24H18N2 — CID 87352642

IUPAC4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine
SMILESNc1ccc(Nc2cccc3ccc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C24H18N2/c25-20-10-12-21(13-11-20)26-23-7-3-6-16-8-9-19-14-17-4-1-2-5-18(17)15-22(19)24(16)23/h1-15,26H,25H2
InChIKeyQJBPBQKYCDQIQV-UHFFFAOYSA-N
MW334.42 g/mol
LogP6.47
Rot. Bonds2

About 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine

4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine (PubChem CID 87352642) has the molecular formula C24H18N2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine
PubChem CID87352642
Molecular FormulaC24H18N2
Molecular Weight334.42 g/mol
Exact Mass334.15
IUPAC Name4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine
SMILESNc1ccc(Nc2cccc3ccc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C24H18N2/c25-20-10-12-21(13-11-20)26-23-7-3-6-16-8-9-19-14-17-4-1-2-5-18(17)15-22(19)24(16)23/h1-15,26H,25H2
InChIKeyQJBPBQKYCDQIQV-UHFFFAOYSA-N
XLogP6.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole
CID 87574627
4-N-naphthalen-1-ylbenzene-1,4-diamine
CID 4764079
N-[4-(aminomethyl)phenyl]anthracen-1-amine
CID 174815298
N-pentaphen-1-ylpentaphen-1-amine
CID 173215967
N-(4-methylphenyl)phenanthren-4-amine
CID 122607190
N-[4-[[4-(pentacen-1-ylamino)phenyl]methyl]phenyl]pentacen-1-amine
CID 134716564
N-naphthalen-1-ylphenanthren-2-amine
CID 139983977
4-anthracen-1-ylaniline
CID 18974595
pentaphene;perylene
CID 159419403
azane;benzo[a]anthracen-1-ol
CID 87178862
benzo[a]anthracen-1-ol;methane
CID 88728153
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904

Frequently Asked Questions

What is the IUPAC name of 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine (CID 87352642) is 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine is Nc1ccc(Nc2cccc3ccc4cc5ccccc5cc4c23)cc1.
What is the InChIKey of 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine?
The InChIKey is QJBPBQKYCDQIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2/c25-20-10-12-21(13-11-20)26-23-7-3-6-16-8-9-19-14-17-4-1-2-5-18(17)15-22(19)24(16)23/h1-15,26H,25H2.
What are the key properties of 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine?
4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine has a molecular weight of 334.42 g/mol, XLogP of 6.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine is sourced from PubChem (CID 87352642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).