N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine

C66H73N3 — CID 145194058

About N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine

N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine (PubChem CID 145194058) has the molecular formula C66H73N3 and a molecular weight of 908.33 g/mol. Its IUPAC name is N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine.

Molecular Properties

• Compound Name: N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine
• PubChem CID: 145194058
• Molecular Formula: C66H73N3
• Molecular Weight: 908.33 g/mol
• Exact Mass: 907.58
• IUPAC Name: N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine
• SMILES: CCCCCCC1(CCCCCC)c2cc(C(C)(C)C)ccc2-c2c1cc(N(c1ccccc1)c1ccc(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)N)cc4)cc3)cc1)c1ccccc21
• InChI: InChI=1S/C66H73N3/c1-8-10-12-22-44-66(45-23-13-11-9-2)60-46-51(64(3,4)5)36-43-59(60)63-58-29-21-20-28-57(58)62(47-61(63)66)69(53-26-18-15-19-27-53)56-39-32-49(33-40-56)48-30-37-54(38-31-48)68(52-24-16-14-17-25-52)55-41-34-50(35-42-55)65(6,7)67/h14-21,24-43,46-47H,8-13,22-23,44-45,67H2,1-7H3
• InChIKey: SNZLELMRYRTXIC-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.33
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	1
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-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine?

The IUPAC name of N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine (CID 145194058) is N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine.

What is the SMILES notation for N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine?

The canonical SMILES for N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine is CCCCCCC1(CCCCCC)c2cc(C(C)(C)C)ccc2-c2c1cc(N(c1ccccc1)c1ccc(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)N)cc4)cc3)cc1)c1ccccc21.

What is the InChIKey of N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine?

The InChIKey is SNZLELMRYRTXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H73N3/c1-8-10-12-22-44-66(45-23-13-11-9-2)60-46-51(64(3,4)5)36-43-59(60)63-58-29-21-20-28-57(58)62(47-61(63)66)69(53-26-18-15-19-27-53)56-39-32-49(33-40-56)48-30-37-54(38-31-48)68(52-24-16-14-17-25-52)55-41-34-50(35-42-55)65(6,7)67/h14-21,24-43,46-47H,8-13,22-23,44-45,67H2,1-7H3.

What are the key properties of N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine?

N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine has a molecular weight of 908.33 g/mol, XLogP of 19.15, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(N-[4-(2-aminopropan-2-yl)phenyl]anilino)phenyl]phenyl]-9-tert-butyl-7,7-dihexyl-N-phenylbenzo[c]fluoren-5-amine is sourced from PubChem (CID 145194058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).