N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C94H115B2NO4 — CID 158997348

About N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158997348) has the molecular formula C94H115B2NO4 and a molecular weight of 1344.58 g/mol. Its IUPAC name is N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158997348
• Molecular Formula: C94H115B2NO4
• Molecular Weight: 1344.58 g/mol
• Exact Mass: 1343.90
• IUPAC Name: N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCCCc1cc(-c2ccc3c(c2)/C(=C\c2ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc2)c2cc(-c4ccccc4)ccc2-3)c(CCCCCC)cc1-c1ccccc1.CCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCCC)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C64H63N.C30H52B2O4/c1-5-7-9-13-23-52-44-61(53(24-14-10-8-6-2)43-60(52)50-21-17-12-18-22-50)54-32-40-59-58-39-31-51(49-19-15-11-16-20-49)42-63(58)62(64(59)45-54)41-48-29-37-57(38-30-48)65(55-33-25-46(3)26-34-55)56-35-27-47(4)28-36-56;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31/h11-12,15-22,25-45H,5-10,13-14,23-24H2,1-4H3;21-22H,11-20H2,1-10H3/b62-41-
• InChIKey: JQXASPGQRJDGKS-WWVGUHETSA-N
• XLogP: 25.12
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.58
LogP ≤ 5	25.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158997348) is N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCc1cc(-c2ccc3c(c2)/C(=C\c2ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc2)c2cc(-c4ccccc4)ccc2-3)c(CCCCCC)cc1-c1ccccc1.CCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCCC)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is JQXASPGQRJDGKS-WWVGUHETSA-N. The full InChI is InChI=1S/C64H63N.C30H52B2O4/c1-5-7-9-13-23-52-44-61(53(24-14-10-8-6-2)43-60(52)50-21-17-12-18-22-50)54-32-40-59-58-39-31-51(49-19-15-11-16-20-49)42-63(58)62(64(59)45-54)41-48-29-37-57(38-30-48)65(55-33-25-46(3)26-34-55)56-35-27-47(4)28-36-56;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31/h11-12,15-22,25-45H,5-10,13-14,23-24H2,1-4H3;21-22H,11-20H2,1-10H3/b62-41-;.

What are the key properties of N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1344.58 g/mol, XLogP of 25.12, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-[2-(2,5-dihexyl-4-phenylphenyl)-7-phenylfluoren-9-ylidene]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158997348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).