3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole

C60H46N2 — CID 163846017

About 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole

3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole (PubChem CID 163846017) has the molecular formula C60H46N2 and a molecular weight of 795.04 g/mol. Its IUPAC name is 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole
• PubChem CID: 163846017
• Molecular Formula: C60H46N2
• Molecular Weight: 795.04 g/mol
• Exact Mass: 794.37
• IUPAC Name: 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole
• SMILES: CCCCc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc1n2C1C=CC=CC1
• InChI: InChI=1S/C60H46N2/c1-2-3-16-40-27-34-56-52(37-40)54-39-44(31-36-58(54)61(56)45-19-8-5-9-20-45)43-30-35-57-53(38-43)47-21-14-15-26-55(47)62(57)46-32-28-42(29-33-46)60-50-24-12-10-22-48(50)59(41-17-6-4-7-18-41)49-23-11-13-25-51(49)60/h4-15,17-19,21-39,45H,2-3,16,20H2,1H3
• InChIKey: OQFOPYBSMBAUPW-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.04
LogP ≤ 5	16.60
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-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole?

The IUPAC name of 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole (CID 163846017) is 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole.

What is the SMILES notation for 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole?

The canonical SMILES for 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole is CCCCc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc1n2C1C=CC=CC1.

What is the InChIKey of 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole?

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

What are the key properties of 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole?

3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole has a molecular weight of 795.04 g/mol, XLogP of 16.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole is sourced from PubChem (CID 163846017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).