N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline

C86H85N3 — CID 177287476

About N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline

N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline (PubChem CID 177287476) has the molecular formula C86H85N3 and a molecular weight of 1160.65 g/mol. Its IUPAC name is N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline
• PubChem CID: 177287476
• Molecular Formula: C86H85N3
• Molecular Weight: 1160.65 g/mol
• Exact Mass: 1159.67
• IUPAC Name: N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc6c7ccccc7n(-c7ccc(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)cc7)c6c5)cc4)cc3)ccc2-c2cc(C)c(C)cc21
• InChI: InChI=1S/C86H85N3/c1-6-8-10-12-14-24-56-86(57-25-15-13-11-9-7-2)82-59-64(5)63(4)58-81(82)78-54-42-69(60-83(78)86)67-38-48-75(49-39-67)88(73-44-32-62(3)33-45-73)76-50-40-68(41-51-76)70-43-55-80-79-30-22-23-31-84(79)89(85(80)61-70)77-52-36-66(37-53-77)65-34-46-74(47-35-65)87(71-26-18-16-19-27-71)72-28-20-17-21-29-72/h16-23,26-55,58-61H,6-15,24-25,56-57H2,1-5H3
• InChIKey: NUPQXLAGEYKOPG-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.65
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline?

The IUPAC name of N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline (CID 177287476) is N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline.

What is the SMILES notation for N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline?

The canonical SMILES for N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc6c7ccccc7n(-c7ccc(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)cc7)c6c5)cc4)cc3)ccc2-c2cc(C)c(C)cc21.

What is the InChIKey of N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline?

The InChIKey is NUPQXLAGEYKOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H85N3/c1-6-8-10-12-14-24-56-86(57-25-15-13-11-9-7-2)82-59-64(5)63(4)58-81(82)78-54-42-69(60-83(78)86)67-38-48-75(49-39-67)88(73-44-32-62(3)33-45-73)76-50-40-68(41-51-76)70-43-55-80-79-30-22-23-31-84(79)89(85(80)61-70)77-52-36-66(37-53-77)65-34-46-74(47-35-65)87(71-26-18-16-19-27-71)72-28-20-17-21-29-72/h16-23,26-55,58-61H,6-15,24-25,56-57H2,1-5H3.

What are the key properties of N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline?

N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline has a molecular weight of 1160.65 g/mol, XLogP of 25.42, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline is sourced from PubChem (CID 177287476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).