9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine

C61H42F2N4 — CID 176642990

About 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine

9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine (PubChem CID 176642990) has the molecular formula C61H42F2N4 and a molecular weight of 869.03 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine.

Molecular Properties

• Compound Name: 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine
• PubChem CID: 176642990
• Molecular Formula: C61H42F2N4
• Molecular Weight: 869.03 g/mol
• Exact Mass: 868.34
• IUPAC Name: 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine
• SMILES: Cc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccc(F)cc6)c5c4)cc3)cc2)c2ccc3c4ccccc4n(-c4ccc(F)cc4)c3c2)cc1
• InChI: InChI=1S/C61H42F2N4/c1-41-15-25-47(26-16-41)65(53-36-38-57-55-12-6-8-14-59(55)67(61(57)40-53)51-33-23-45(63)24-34-51)49-29-19-43(20-30-49)42-17-27-48(28-18-42)64(46-9-3-2-4-10-46)52-35-37-56-54-11-5-7-13-58(54)66(60(56)39-52)50-31-21-44(62)22-32-50/h2-40H,1H3
• InChIKey: HFTCALIXPXWKLH-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.03
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine?

The IUPAC name of 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine (CID 176642990) is 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine.

What is the SMILES notation for 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine?

The canonical SMILES for 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine is Cc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccc(F)cc6)c5c4)cc3)cc2)c2ccc3c4ccccc4n(-c4ccc(F)cc4)c3c2)cc1.

What is the InChIKey of 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine?

The InChIKey is HFTCALIXPXWKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42F2N4/c1-41-15-25-47(26-16-41)65(53-36-38-57-55-12-6-8-14-59(55)67(61(57)40-53)51-33-23-45(63)24-34-51)49-29-19-43(20-30-49)42-17-27-48(28-18-42)64(46-9-3-2-4-10-46)52-35-37-56-54-11-5-7-13-58(54)66(60(56)39-52)50-31-21-44(62)22-32-50/h2-40H,1H3.

What are the key properties of 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine?

9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine has a molecular weight of 869.03 g/mol, XLogP of 17.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine is sourced from PubChem (CID 176642990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).