N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine

C99H88N4 — CID 58389511

About N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine

N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine (PubChem CID 58389511) has the molecular formula C99H88N4 and a molecular weight of 1333.82 g/mol. Its IUPAC name is N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
• PubChem CID: 58389511
• Molecular Formula: C99H88N4
• Molecular Weight: 1333.82 g/mol
• Exact Mass: 1332.70
• IUPAC Name: N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
• SMILES: CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)cc7)cc6)cc5)c5cccc(-c6ccc7c(c6)CC7)c5)cc4)cc3)cc21
• InChI: InChI=1S/C99H88N4/c1-3-5-7-23-68-99(69-24-8-6-4-2)97-37-22-21-36-95(97)96-67-66-94(72-98(96)99)102(86-33-19-12-20-34-86)90-60-48-76(49-61-90)78-52-64-92(65-53-78)103(93-35-25-26-80(71-93)82-41-39-79-38-40-81(79)70-82)91-62-50-77(51-63-91)75-46-58-89(59-47-75)101(85-31-17-11-18-32-85)88-56-44-74(45-57-88)73-42-54-87(55-43-73)100(83-27-13-9-14-28-83)84-29-15-10-16-30-84/h9-22,25-37,39,41-67,70-72H,3-8,23-24,38,40,68-69H2,1-2H3
• InChIKey: VPUMUQSGMFCUCO-UHFFFAOYSA-N
• XLogP: 28.54
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.82
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine?

The IUPAC name of N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine (CID 58389511) is N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine.

What is the SMILES notation for N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine?

The canonical SMILES for N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)cc7)cc6)cc5)c5cccc(-c6ccc7c(c6)CC7)c5)cc4)cc3)cc21.

What is the InChIKey of N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine?

The InChIKey is VPUMUQSGMFCUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H88N4/c1-3-5-7-23-68-99(69-24-8-6-4-2)97-37-22-21-36-95(97)96-67-66-94(72-98(96)99)102(86-33-19-12-20-34-86)90-60-48-76(49-61-90)78-52-64-92(65-53-78)103(93-35-25-26-80(71-93)82-41-39-79-38-40-81(79)70-82)91-62-50-77(51-63-91)75-46-58-89(59-47-75)101(85-31-17-11-18-32-85)88-56-44-74(45-57-88)73-42-54-87(55-43-73)100(83-27-13-9-14-28-83)84-29-15-10-16-30-84/h9-22,25-37,39,41-67,70-72H,3-8,23-24,38,40,68-69H2,1-2H3.

What are the key properties of N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine?

N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine has a molecular weight of 1333.82 g/mol, XLogP of 28.54, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 58389511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).