N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline

C93H105N3 — CID 177287449

About N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline

N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline (PubChem CID 177287449) has the molecular formula C93H105N3 and a molecular weight of 1264.88 g/mol. Its IUPAC name is N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline
• PubChem CID: 177287449
• Molecular Formula: C93H105N3
• Molecular Weight: 1264.88 g/mol
• Exact Mass: 1263.83
• IUPAC Name: N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2cc(C)c(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc6c7ccccc7n(-c7ccc8c9ccccc9n(-c9ccc(CCCCC)cc9)c8c7)c6c5)cc4)cc3)cc21
• InChI: InChI=1S/C93H105N3/c1-7-10-13-15-17-19-21-23-25-32-61-93(62-33-26-24-22-20-18-16-14-11-8-2)87-63-69(5)41-58-80(87)86-64-70(6)85(67-88(86)93)73-46-55-77(56-47-73)94(75-49-39-68(4)40-50-75)76-53-44-72(45-54-76)74-48-59-83-81-35-29-31-38-90(81)96(91(83)65-74)79-57-60-84-82-36-28-30-37-89(82)95(92(84)66-79)78-51-42-71(43-52-78)34-27-12-9-3/h28-31,35-60,63-67H,7-27,32-34,61-62H2,1-6H3
• InChIKey: HIYCYVVPMWQLDE-UHFFFAOYSA-N
• XLogP: 28.23
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.88
LogP ≤ 5	28.23
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-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline?

The IUPAC name of N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline (CID 177287449) is N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline.

What is the SMILES notation for N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline?

The canonical SMILES for N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2cc(C)c(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc6c7ccccc7n(-c7ccc8c9ccccc9n(-c9ccc(CCCCC)cc9)c8c7)c6c5)cc4)cc3)cc21.

What is the InChIKey of N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline?

The InChIKey is HIYCYVVPMWQLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H105N3/c1-7-10-13-15-17-19-21-23-25-32-61-93(62-33-26-24-22-20-18-16-14-11-8-2)87-63-69(5)41-58-80(87)86-64-70(6)85(67-88(86)93)73-46-55-77(56-47-73)94(75-49-39-68(4)40-50-75)76-53-44-72(45-54-76)74-48-59-83-81-35-29-31-38-90(81)96(91(83)65-74)79-57-60-84-82-36-28-30-37-89(82)95(92(84)66-79)78-51-42-71(43-52-78)34-27-12-9-3/h28-31,35-60,63-67H,7-27,32-34,61-62H2,1-6H3.

What are the key properties of N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline?

N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline has a molecular weight of 1264.88 g/mol, XLogP of 28.23, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline is sourced from PubChem (CID 177287449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).