3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine

C37H31N5 — CID 145340962

IUPAC3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine
SMILESCC1(C)C2=CC=CCC=C2c2cc(Nc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c(N)cc21
InChIInChI=1S/C37H31N5/c1-37(2)30-17-11-5-10-16-28(30)29-22-33(32(38)23-31(29)37)39-27-20-18-26(19-21-27)36-41-34(24-12-6-3-7-13-24)40-35(42-36)25-14-8-4-9-15-25/h3-9,11-23,39H,10,38H2,1-2H3
InChIKeyUWZIXFVGFIUVFO-UHFFFAOYSA-N
MW545.69 g/mol
LogP8.76
Rot. Bonds5

About 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine

3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine (PubChem CID 145340962) has the molecular formula C37H31N5 and a molecular weight of 545.69 g/mol. Its IUPAC name is 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine.

Molecular Properties

Compound Name3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine
PubChem CID145340962
Molecular FormulaC37H31N5
Molecular Weight545.69 g/mol
Exact Mass545.26
IUPAC Name3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine
SMILESCC1(C)C2=CC=CCC=C2c2cc(Nc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c(N)cc21
InChIInChI=1S/C37H31N5/c1-37(2)30-17-11-5-10-16-28(30)29-22-33(32(38)23-31(29)37)39-27-20-18-26(19-21-27)36-41-34(24-12-6-3-7-13-24)40-35(42-36)25-14-8-4-9-15-25/h3-9,11-23,39H,10,38H2,1-2H3
InChIKeyUWZIXFVGFIUVFO-UHFFFAOYSA-N
XLogP8.76
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclopropane;4-phenyl-N-(4-phenylphenyl)aniline;spiro[6H-benzo[a]azulene-10,9'-fluorene]-4'-amine
CID 156726259
4-[4-[2-(9,9-dimethylfluoren-2-yl)anilino]phenyl]-2-phenylaniline
CID 118682439
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
9,9-dimethyl-6-phenyl-2,3-dihydrofluorene
CID 178165588
4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine
CID 176632573
2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline
CID 154596856
7-(4-anilinophenyl)-9,9-dimethylfluoren-2-amine
CID 142967651
2-(4-methylphenyl)-4-phenyl-6-[4-(7,9,9-trimethylfluoren-2-yl)phenyl]-1,3,5-triazine
CID 20724533
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163493770

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine?
The IUPAC name of 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine (CID 145340962) is 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine.
What is the SMILES notation for 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine?
The canonical SMILES for 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine is CC1(C)C2=CC=CCC=C2c2cc(Nc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c(N)cc21.
What is the InChIKey of 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine?
The InChIKey is UWZIXFVGFIUVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5/c1-37(2)30-17-11-5-10-16-28(30)29-22-33(32(38)23-31(29)37)39-27-20-18-26(19-21-27)36-41-34(24-12-6-3-7-13-24)40-35(42-36)25-14-8-4-9-15-25/h3-9,11-23,39H,10,38H2,1-2H3.
What are the key properties of 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine?
3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine has a molecular weight of 545.69 g/mol, XLogP of 8.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethyl-6H-benzo[a]azulene-2,3-diamine is sourced from PubChem (CID 145340962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).