1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine

C38H34N2 — CID 66775610

IUPAC1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
SMILESCc1cccc(N(c2ccccc2)C2(N(c3ccccc3)c3cccc(C)c3)C=CC(c3ccccc3)=CC2)c1
InChIInChI=1S/C38H34N2/c1-30-14-12-22-36(28-30)39(34-18-8-4-9-19-34)38(26-24-33(25-27-38)32-16-6-3-7-17-32)40(35-20-10-5-11-21-35)37-23-13-15-31(2)29-37/h3-26,28-29H,27H2,1-2H3
InChIKeyWBEDMFHOODHFKR-UHFFFAOYSA-N
MW518.70 g/mol
LogP10.02
Rot. Bonds7

About 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine

1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 66775610) has the molecular formula C38H34N2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
PubChem CID66775610
Molecular FormulaC38H34N2
Molecular Weight518.70 g/mol
Exact Mass518.27
IUPAC Name1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
SMILESCc1cccc(N(c2ccccc2)C2(N(c3ccccc3)c3cccc(C)c3)C=CC(c3ccccc3)=CC2)c1
InChIInChI=1S/C38H34N2/c1-30-14-12-22-36(28-30)39(34-18-8-4-9-19-34)38(26-24-33(25-27-38)32-16-6-3-7-17-32)40(35-20-10-5-11-21-35)37-23-13-15-31(2)29-37/h3-26,28-29H,27H2,1-2H3
InChIKeyWBEDMFHOODHFKR-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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Related Compounds

1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine
CID 67746680
1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
CID 66967892
N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline
CID 66624935
N-[4-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]-1-phenylcyclohexa-2,4-dien-1-yl]-3-methyl-N-(3-methylphenyl)aniline
CID 67527922
1-methyl-N-(3-methylphenyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175124759
3-(N-[4-[1-(N-(3-hydroxyphenyl)anilino)-4-phenylcyclohexa-2,4-dien-1-yl]phenyl]anilino)phenol
CID 149250478
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
CID 174457167
1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene
CID 145050039
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
1-(dimethylamino)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 142770895

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine (CID 66775610) is 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine is Cc1cccc(N(c2ccccc2)C2(N(c3ccccc3)c3cccc(C)c3)C=CC(c3ccccc3)=CC2)c1.
What is the InChIKey of 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is WBEDMFHOODHFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2/c1-30-14-12-22-36(28-30)39(34-18-8-4-9-19-34)38(26-24-33(25-27-38)32-16-6-3-7-17-32)40(35-20-10-5-11-21-35)37-23-13-15-31(2)29-37/h3-26,28-29H,27H2,1-2H3.
What are the key properties of 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine?
1-N,1-N'-bis(3-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(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 66775610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).