3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole

C59H47N — CID 146569116

About 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole

3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 146569116) has the molecular formula C59H47N and a molecular weight of 770.03 g/mol. Its IUPAC name is 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole
• PubChem CID: 146569116
• Molecular Formula: C59H47N
• Molecular Weight: 770.03 g/mol
• Exact Mass: 769.37
• IUPAC Name: 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole
• SMILES: CC1(C)c2ccccc2-c2ccc(C(Cc3cccc(C4=CC(c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)=CCC4)c3)c3ccccc3)cc21
• InChI: InChI=1S/C59H47N/c1-59(2)55-25-11-9-23-50(55)51-33-29-48(39-56(51)59)53(43-18-7-4-8-19-43)36-40-15-13-20-44(35-40)45-21-14-22-46(37-45)47-30-34-58-54(38-47)52-24-10-12-26-57(52)60(58)49-31-27-42(28-32-49)41-16-5-3-6-17-41/h3-13,15-20,22-35,37-39,53H,14,21,36H2,1-2H3
• InChIKey: KUGLBMZNVCLTLQ-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.03
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole?

The IUPAC name of 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole (CID 146569116) is 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole.

What is the SMILES notation for 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole?

The canonical SMILES for 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole is CC1(C)c2ccccc2-c2ccc(C(Cc3cccc(C4=CC(c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccccc6)cc5)=CCC4)c3)c3ccccc3)cc21.

What is the InChIKey of 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole?

The InChIKey is KUGLBMZNVCLTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47N/c1-59(2)55-25-11-9-23-50(55)51-33-29-48(39-56(51)59)53(43-18-7-4-8-19-43)36-40-15-13-20-44(35-40)45-21-14-22-46(37-45)47-30-34-58-54(38-47)52-24-10-12-26-57(52)60(58)49-31-27-42(28-32-49)41-16-5-3-6-17-41/h3-13,15-20,22-35,37-39,53H,14,21,36H2,1-2H3.

What are the key properties of 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole?

3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole has a molecular weight of 770.03 g/mol, XLogP of 15.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 146569116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).