9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile

C34H25N5 — CID 145085465

About 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile

9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 145085465) has the molecular formula C34H25N5 and a molecular weight of 503.61 g/mol. Its IUPAC name is 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
• PubChem CID: 145085465
• Molecular Formula: C34H25N5
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.21
• IUPAC Name: 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C2=NC(C3C=CC=CC3)N=C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C34H25N5/c35-22-23-15-20-31-29(21-23)28-13-7-8-14-30(28)39(31)27-18-16-26(17-19-27)34-37-32(24-9-3-1-4-10-24)36-33(38-34)25-11-5-2-6-12-25/h1-11,13-21,25,33H,12H2,(H,36,37,38)
• InChIKey: MTBOFVPMIPBKSM-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 65.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile (CID 145085465) is 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C2=NC(C3C=CC=CC3)N=C(c3ccccc3)N2)cc1.

What is the InChIKey of 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The InChIKey is MTBOFVPMIPBKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N5/c35-22-23-15-20-31-29(21-23)28-13-7-8-14-30(28)39(31)27-18-16-26(17-19-27)34-37-32(24-9-3-1-4-10-24)36-33(38-34)25-11-5-2-6-12-25/h1-11,13-21,25,33H,12H2,(H,36,37,38).

What are the key properties of 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 503.61 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 145085465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).