4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline

C63H45N3 — CID 66585298

About 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline

4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline (PubChem CID 66585298) has the molecular formula C63H45N3 and a molecular weight of 844.07 g/mol. Its IUPAC name is 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
• PubChem CID: 66585298
• Molecular Formula: C63H45N3
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.36
• IUPAC Name: 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)cc5)cc4)c3cc21
• InChI: InChI=1S/C63H45N3/c1-63(2)57-22-12-9-19-51(57)54-40-56-53-21-11-14-24-60(53)66(62(56)41-58(54)63)50-36-27-43(28-37-50)42-25-32-48(33-26-42)64(46-15-5-3-6-16-46)49-34-29-44(30-35-49)45-31-38-61-55(39-45)52-20-10-13-23-59(52)65(61)47-17-7-4-8-18-47/h3-41H,1-2H3
• InChIKey: FLFOIILEXVDMLD-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?

The IUPAC name of 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline (CID 66585298) is 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline.

What is the SMILES notation for 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?

The canonical SMILES for 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)cc5)cc4)c3cc21.

What is the InChIKey of 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?

The InChIKey is FLFOIILEXVDMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N3/c1-63(2)57-22-12-9-19-51(57)54-40-56-53-21-11-14-24-60(53)66(62(56)41-58(54)63)50-36-27-43(28-37-50)42-25-32-48(33-26-42)64(46-15-5-3-6-16-46)49-34-29-44(30-35-49)45-31-38-61-55(39-45)52-20-10-13-23-59(52)65(61)47-17-7-4-8-18-47/h3-41H,1-2H3.

What are the key properties of 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline?

4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline has a molecular weight of 844.07 g/mol, XLogP of 16.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline is sourced from PubChem (CID 66585298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).