3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole

C45H32N2 — CID 166922874

About 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole

3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole (PubChem CID 166922874) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
• PubChem CID: 166922874
• Molecular Formula: C45H32N2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.26
• IUPAC Name: 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
• SMILES: CC(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C45H32N2/c1-28(2)29-19-23-44-40(25-29)37-15-7-9-17-42(37)47(44)31-21-24-45-41(27-31)38-16-8-10-18-43(38)46(45)30-20-22-36-34-13-4-3-11-32(34)33-12-5-6-14-35(33)39(36)26-30/h3-28H,1-2H3
• InChIKey: NVHNRAKGBKXSIR-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole?

The IUPAC name of 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole (CID 166922874) is 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole.

What is the SMILES notation for 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole?

The canonical SMILES for 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole is CC(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole?

The InChIKey is NVHNRAKGBKXSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-28(2)29-19-23-44-40(25-29)37-15-7-9-17-42(37)47(44)31-21-24-45-41(27-31)38-16-8-10-18-43(38)46(45)30-20-22-36-34-13-4-3-11-32(34)33-12-5-6-14-35(33)39(36)26-30/h3-28H,1-2H3.

What are the key properties of 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole?

3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole has a molecular weight of 600.77 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole is sourced from PubChem (CID 166922874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).