4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline

C85H108N2 — CID 89206030

About 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline

4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline (PubChem CID 89206030) has the molecular formula C85H108N2 and a molecular weight of 1157.81 g/mol. Its IUPAC name is 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline
• PubChem CID: 89206030
• Molecular Formula: C85H108N2
• Molecular Weight: 1157.81 g/mol
• Exact Mass: 1156.85
• IUPAC Name: 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(CCCC)cc4)c4ccc(-c5ccc(N(c6ccc(CCCC)cc6)c6ccc(C(C)(CC)CC)cc6)cc5)cc4)cc3)ccc2-c2ccc(C(C)(CC)CC)cc21
• InChI: InChI=1S/C85H108N2/c1-11-19-23-25-27-29-61-85(62-30-28-26-24-20-12-2)81-63-70(43-59-79(81)80-60-46-72(64-82(80)85)84(10,17-7)18-8)69-41-55-77(56-42-69)86(73-47-33-65(34-48-73)31-21-13-3)75-51-37-67(38-52-75)68-39-53-76(54-40-68)87(74-49-35-66(36-50-74)32-22-14-4)78-57-44-71(45-58-78)83(9,15-5)16-6/h33-60,63-64H,11-32,61-62H2,1-10H3
• InChIKey: YJLGZCMZSPWBMH-UHFFFAOYSA-N
• XLogP: 26.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.81
LogP ≤ 5	26.57
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 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline?

The IUPAC name of 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline (CID 89206030) is 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline.

What is the SMILES notation for 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline?

The canonical SMILES for 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(CCCC)cc4)c4ccc(-c5ccc(N(c6ccc(CCCC)cc6)c6ccc(C(C)(CC)CC)cc6)cc5)cc4)cc3)ccc2-c2ccc(C(C)(CC)CC)cc21.

What is the InChIKey of 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline?

The InChIKey is YJLGZCMZSPWBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H108N2/c1-11-19-23-25-27-29-61-85(62-30-28-26-24-20-12-2)81-63-70(43-59-79(81)80-60-46-72(64-82(80)85)84(10,17-7)18-8)69-41-55-77(56-42-69)86(73-47-33-65(34-48-73)31-21-13-3)75-51-37-67(38-52-75)68-39-53-76(54-40-68)87(74-49-35-66(36-50-74)32-22-14-4)78-57-44-71(45-58-78)83(9,15-5)16-6/h33-60,63-64H,11-32,61-62H2,1-10H3.

What are the key properties of 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline?

4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline has a molecular weight of 1157.81 g/mol, XLogP of 26.57, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline is sourced from PubChem (CID 89206030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).