3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

C60H46N2 — CID 163810598

About 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (PubChem CID 163810598) has the molecular formula C60H46N2 and a molecular weight of 795.04 g/mol. Its IUPAC name is 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
• PubChem CID: 163810598
• Molecular Formula: C60H46N2
• Molecular Weight: 795.04 g/mol
• Exact Mass: 794.37
• IUPAC Name: 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
• SMILES: CCC(C)C1C=CC=C(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4)ccc32)C1
• InChI: InChI=1S/C60H46N2/c1-3-39(2)42-18-15-19-46(36-42)62-56-27-14-12-21-48(56)54-38-44(31-35-58(54)62)43-30-34-57-53(37-43)47-20-11-13-26-55(47)61(57)45-32-28-41(29-33-45)60-51-24-9-7-22-49(51)59(40-16-5-4-6-17-40)50-23-8-10-25-52(50)60/h4-35,37-39,42H,3,36H2,1-2H3
• InChIKey: NMWWHVSXVIIEOV-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.04
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The IUPAC name of 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (CID 163810598) is 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

What is the SMILES notation for 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The canonical SMILES for 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is CCC(C)C1C=CC=C(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4)ccc32)C1.

What is the InChIKey of 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The InChIKey is NMWWHVSXVIIEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N2/c1-3-39(2)42-18-15-19-46(36-42)62-56-27-14-12-21-48(56)54-38-44(31-35-58(54)62)43-30-34-57-53(37-43)47-20-11-13-26-55(47)61(57)45-32-28-41(29-33-45)60-51-24-9-7-22-49(51)59(40-16-5-4-6-17-40)50-23-8-10-25-52(50)60/h4-35,37-39,42H,3,36H2,1-2H3.

What are the key properties of 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole has a molecular weight of 795.04 g/mol, XLogP of 16.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(5-butan-2-ylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is sourced from PubChem (CID 163810598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).