3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

C82H63N3 — CID 59307104

About 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (PubChem CID 59307104) has the molecular formula C82H63N3 and a molecular weight of 1090.43 g/mol. Its IUPAC name is 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
• PubChem CID: 59307104
• Molecular Formula: C82H63N3
• Molecular Weight: 1090.43 g/mol
• Exact Mass: 1089.50
• IUPAC Name: 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
• SMILES: CC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(CC(C)C)c6)ccc4n5-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4)ccc32)c1
• InChI: InChI=1S/C82H63N3/c1-52(2)44-54-18-16-22-63(46-54)84-75-30-14-12-24-65(75)71-48-58(34-40-77(71)84)60-36-42-79-73(50-60)74-51-61(59-35-41-78-72(49-59)66-25-13-15-31-76(66)85(78)64-23-17-19-55(47-64)45-53(3)4)37-43-80(74)83(79)62-38-32-57(33-39-62)82-69-28-10-8-26-67(69)81(56-20-6-5-7-21-56)68-27-9-11-29-70(68)82/h5-43,46-53H,44-45H2,1-4H3
• InChIKey: ANTQQDXEJCEGCI-UHFFFAOYSA-N
• XLogP: 22.35
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.43
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The IUPAC name of 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (CID 59307104) is 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

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

The canonical SMILES for 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is CC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(CC(C)C)c6)ccc4n5-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4)ccc32)c1.

What is the InChIKey of 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?

The InChIKey is ANTQQDXEJCEGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H63N3/c1-52(2)44-54-18-16-22-63(46-54)84-75-30-14-12-24-65(75)71-48-58(34-40-77(71)84)60-36-42-79-73(50-60)74-51-61(59-35-41-78-72(49-59)66-25-13-15-31-76(66)85(78)64-23-17-19-55(47-64)45-53(3)4)37-43-80(74)83(79)62-38-32-57(33-39-62)82-69-28-10-8-26-67(69)81(56-20-6-5-7-21-56)68-27-9-11-29-70(68)82/h5-43,46-53H,44-45H2,1-4H3.

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

3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole has a molecular weight of 1090.43 g/mol, XLogP of 22.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis[9-[3-(2-methylpropyl)phenyl]carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is sourced from PubChem (CID 59307104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).