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

C76H78N2 — CID 170261189

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

N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline (PubChem CID 170261189) has the molecular formula C76H78N2 and a molecular weight of 1019.47 g/mol. Its IUPAC name is N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline
• PubChem CID: 170261189
• Molecular Formula: C76H78N2
• Molecular Weight: 1019.47 g/mol
• Exact Mass: 1018.62
• IUPAC Name: N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5cccc6c5c5ccccc5n6-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21
• InChI: InChI=1S/C76H78N2/c1-7-9-11-13-15-21-48-76(49-22-16-14-12-10-8-2)70-50-54(4)32-45-65(70)66-46-37-57(51-71(66)76)55-33-40-59(41-34-55)77(58-38-30-53(3)31-39-58)60-42-35-56(36-43-60)62-26-23-29-73-74(62)67-25-18-20-28-72(67)78(73)61-44-47-64-63-24-17-19-27-68(63)75(5,6)69(64)52-61/h17-20,23-47,50-52H,7-16,21-22,48-49H2,1-6H3
• InChIKey: UPQNEIBCCCSUON-UHFFFAOYSA-N
• XLogP: 22.28
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.47
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline?

The IUPAC name of N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline (CID 170261189) is N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline.

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

The canonical SMILES for N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5cccc6c5c5ccccc5n6-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.

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

The InChIKey is UPQNEIBCCCSUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H78N2/c1-7-9-11-13-15-21-48-76(49-22-16-14-12-10-8-2)70-50-54(4)32-45-65(70)66-46-37-57(51-71(66)76)55-33-40-59(41-34-55)77(58-38-30-53(3)31-39-58)60-42-35-56(36-43-60)62-26-23-29-73-74(62)67-25-18-20-28-72(67)78(73)61-44-47-64-63-24-17-19-27-68(63)75(5,6)69(64)52-61/h17-20,23-47,50-52H,7-16,21-22,48-49H2,1-6H3.

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

N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline has a molecular weight of 1019.47 g/mol, XLogP of 22.28, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-4-yl]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline is sourced from PubChem (CID 170261189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).