3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile

C49H38N6 — CID 170090390

About 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile

3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 170090390) has the molecular formula C49H38N6 and a molecular weight of 710.89 g/mol. Its IUPAC name is 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile
• PubChem CID: 170090390
• Molecular Formula: C49H38N6
• Molecular Weight: 710.89 g/mol
• Exact Mass: 710.32
• IUPAC Name: 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile
• SMILES: CC1(c2nc(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5ccccc5)ccc43)nc(-n3c4ccccc4c4ccccc43)n2)C[C@H]2CC[C@@H](C2)C1
• InChI: InChI=1S/C49H38N6/c1-49(28-31-19-20-32(25-31)29-49)47-51-46(52-48(53-47)55-42-17-9-5-13-36(42)37-14-6-10-18-43(37)55)40-26-33(30-50)21-23-45(40)54-41-16-8-7-15-38(41)39-27-35(22-24-44(39)54)34-11-3-2-4-12-34/h2-18,21-24,26-27,31-32H,19-20,25,28-29H2,1H3/t31-,32-/m0/s1
• InChIKey: XVHNUBZREIPZTJ-ACHIHNKUSA-N
• XLogP: 11.74
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.89
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile?

The IUPAC name of 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile (CID 170090390) is 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile is CC1(c2nc(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5ccccc5)ccc43)nc(-n3c4ccccc4c4ccccc43)n2)C[C@H]2CC[C@@H](C2)C1.

What is the InChIKey of 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile?

The InChIKey is XVHNUBZREIPZTJ-ACHIHNKUSA-N. The full InChI is InChI=1S/C49H38N6/c1-49(28-31-19-20-32(25-31)29-49)47-51-46(52-48(53-47)55-42-17-9-5-13-36(42)37-14-6-10-18-43(37)55)40-26-33(30-50)21-23-45(40)54-41-16-8-7-15-38(41)39-27-35(22-24-44(39)54)34-11-3-2-4-12-34/h2-18,21-24,26-27,31-32H,19-20,25,28-29H2,1H3/t31-,32-/m0/s1.

What are the key properties of 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile?

3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 710.89 g/mol, XLogP of 11.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-carbazol-9-yl-6-[(1S,5S)-3-methyl-3-bicyclo[3.2.1]octanyl]-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 170090390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).