3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline

C30H27N3 — CID 175809451

IUPAC3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline
SMILESNC1(c2cc(Nc3ccccc3)ccc2-c2ccc(Nc3ccccc3)cc2)C=CC=CC1
InChIInChI=1S/C30H27N3/c31-30(20-8-3-9-21-30)29-22-27(33-25-12-6-2-7-13-25)18-19-28(29)23-14-16-26(17-15-23)32-24-10-4-1-5-11-24/h1-20,22,32-33H,21,31H2
InChIKeyCVMHVFKBMHBBPU-UHFFFAOYSA-N
MW429.57 g/mol
LogP7.51
Rot. Bonds6

About 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline

3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline (PubChem CID 175809451) has the molecular formula C30H27N3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline.

Molecular Properties

Compound Name3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline
PubChem CID175809451
Molecular FormulaC30H27N3
Molecular Weight429.57 g/mol
Exact Mass429.22
IUPAC Name3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline
SMILESNC1(c2cc(Nc3ccccc3)ccc2-c2ccc(Nc3ccccc3)cc2)C=CC=CC1
InChIInChI=1S/C30H27N3/c31-30(20-8-3-9-21-30)29-22-27(33-25-12-6-2-7-13-25)18-19-28(29)23-14-16-26(17-15-23)32-24-10-4-1-5-11-24/h1-20,22,32-33H,21,31H2
InChIKeyCVMHVFKBMHBBPU-UHFFFAOYSA-N
XLogP7.51
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-phenylcyclohexa-2,4-dien-1-amine
CID 97049769
N-(4-phenylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 58672380
9,9-dimethyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 134528915
N-phenylspiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 58672316
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160556555
N-[4-anilino-2-[(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylamino]phenyl]-1-fluorocyclohexa-2,4-diene-1-sulfonamide
CID 118497693
4-(4-anilino-2-cyclopropylphenyl)-3-cyclopropyl-N-phenylaniline
CID 139419428
N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 150606722
7-(4-anilinophenyl)-9,9-dimethylfluoren-2-amine
CID 142967651
N-(4-phenylphenyl)-9,9-bis(trideuteriomethyl)fluoren-2-amine
CID 155619972
1-N,4-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,4-diamine
CID 122468678
2-N,7-N-bis(4-fluorophenyl)-9,9-diphenylfluorene-2,7-diamine
CID 172547033

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline?
The IUPAC name of 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline (CID 175809451) is 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline.
What is the SMILES notation for 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline?
The canonical SMILES for 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline is NC1(c2cc(Nc3ccccc3)ccc2-c2ccc(Nc3ccccc3)cc2)C=CC=CC1.
What is the InChIKey of 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline?
The InChIKey is CVMHVFKBMHBBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3/c31-30(20-8-3-9-21-30)29-22-27(33-25-12-6-2-7-13-25)18-19-28(29)23-14-16-26(17-15-23)32-24-10-4-1-5-11-24/h1-20,22,32-33H,21,31H2.
What are the key properties of 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline?
3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline has a molecular weight of 429.57 g/mol, XLogP of 7.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminocyclohexa-2,4-dien-1-yl)-4-(4-anilinophenyl)-N-phenylaniline is sourced from PubChem (CID 175809451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).