1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine

C38H34N2 — CID 66967892

IUPAC1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
SMILESCc1ccc(N(c2ccccc2)C2(N(c3ccccc3)c3ccc(C)cc3)C=CC(c3ccccc3)=CC2)cc1
InChIInChI=1S/C38H34N2/c1-30-18-22-36(23-19-30)39(34-14-8-4-9-15-34)38(28-26-33(27-29-38)32-12-6-3-7-13-32)40(35-16-10-5-11-17-35)37-24-20-31(2)21-25-37/h3-28H,29H2,1-2H3
InChIKeyDXIGRNYKDDZDGJ-UHFFFAOYSA-N
MW518.70 g/mol
LogP10.02
Rot. Bonds7

About 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine

1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 66967892) has the molecular formula C38H34N2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
PubChem CID66967892
Molecular FormulaC38H34N2
Molecular Weight518.70 g/mol
Exact Mass518.27
IUPAC Name1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
SMILESCc1ccc(N(c2ccccc2)C2(N(c3ccccc3)c3ccc(C)cc3)C=CC(c3ccccc3)=CC2)cc1
InChIInChI=1S/C38H34N2/c1-30-18-22-36(23-19-30)39(34-14-8-4-9-15-34)38(28-26-33(27-29-38)32-12-6-3-7-13-32)40(35-16-10-5-11-17-35)37-24-20-31(2)21-25-37/h3-28H,29H2,1-2H3
InChIKeyDXIGRNYKDDZDGJ-UHFFFAOYSA-N
XLogP10.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine (CID 66967892) is 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine is Cc1ccc(N(c2ccccc2)C2(N(c3ccccc3)c3ccc(C)cc3)C=CC(c3ccccc3)=CC2)cc1.
What is the InChIKey of 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is DXIGRNYKDDZDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2/c1-30-18-22-36(23-19-30)39(34-14-8-4-9-15-34)38(28-26-33(27-29-38)32-12-6-3-7-13-32)40(35-16-10-5-11-17-35)37-24-20-31(2)21-25-37/h3-28H,29H2,1-2H3.
What are the key properties of 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 518.70 g/mol, XLogP of 10.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 66967892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).