3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile

C48H47N5O — CID 174097999

About 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile

3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (PubChem CID 174097999) has the molecular formula C48H47N5O and a molecular weight of 709.94 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
• PubChem CID: 174097999
• Molecular Formula: C48H47N5O
• Molecular Weight: 709.94 g/mol
• Exact Mass: 709.38
• IUPAC Name: 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
• SMILES: CC1CC[C@@H](C)CC(C)(c2nc(-c3cc(C#N)ccc3-n3c4ccccc4c4ccc5oc6ccccc6c5c43)nc(C34CC5CC(CC(C5)C3)C4)n2)C1
• InChI: InChI=1S/C48H47N5O/c1-28-12-13-29(2)23-47(3,22-28)45-50-44(51-46(52-45)48-24-31-18-32(25-48)20-33(19-31)26-48)37-21-30(27-49)14-16-39(37)53-38-10-6-4-8-34(38)35-15-17-41-42(43(35)53)36-9-5-7-11-40(36)54-41/h4-11,14-17,21,28-29,31-33H,12-13,18-20,22-26H2,1-3H3/t28-,29?,31?,32?,33?,47?,48?/m1/s1
• InChIKey: CYRKDZMVYOBHFR-QQNQUEJRSA-N
• XLogP: 11.98
• TPSA: 80.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.94
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (CID 174097999) is 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile.

What is the SMILES notation for 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

The canonical SMILES for 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is CC1CC[C@@H](C)CC(C)(c2nc(-c3cc(C#N)ccc3-n3c4ccccc4c4ccc5oc6ccccc6c5c43)nc(C34CC5CC(CC(C5)C3)C4)n2)C1.

What is the InChIKey of 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

The InChIKey is CYRKDZMVYOBHFR-QQNQUEJRSA-N. The full InChI is InChI=1S/C48H47N5O/c1-28-12-13-29(2)23-47(3,22-28)45-50-44(51-46(52-45)48-24-31-18-32(25-48)20-33(19-31)26-48)37-21-30(27-49)14-16-39(37)53-38-10-6-4-8-34(38)35-15-17-41-42(43(35)53)36-9-5-7-11-40(36)54-41/h4-11,14-17,21,28-29,31-33H,12-13,18-20,22-26H2,1-3H3/t28-,29?,31?,32?,33?,47?,48?/m1/s1.

What are the key properties of 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile has a molecular weight of 709.94 g/mol, XLogP of 11.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 174097999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).