benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate

C69H49N3O — CID 143952644

About benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate

benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate (PubChem CID 143952644) has the molecular formula C69H49N3O and a molecular weight of 936.17 g/mol. Its IUPAC name is benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate.

Molecular Properties

• Compound Name: benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate
• PubChem CID: 143952644
• Molecular Formula: C69H49N3O
• Molecular Weight: 936.17 g/mol
• Exact Mass: 935.39
• IUPAC Name: benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2ccccc2-c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)cc2)cc1
• InChI: InChI=1S/C69H49N3O/c70-67(51-19-5-1-6-20-51)73-68(71)52-35-33-49(34-36-52)59-27-13-15-29-61(59)62-30-16-14-28-60(62)50-39-44-58(45-40-50)72(56-25-11-4-12-26-56)57-42-37-48(38-43-57)53-41-46-64-63-31-17-18-32-65(63)69(66(64)47-53,54-21-7-2-8-22-54)55-23-9-3-10-24-55/h1-47,70-71H/b70-67+,71-68-
• InChIKey: HSFKAIVSIRJNTB-MDDIYAITSA-N
• XLogP: 17.56
• TPSA: 60.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.17
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate?

The IUPAC name of benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate (CID 143952644) is benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate.

What is the SMILES notation for benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate?

The canonical SMILES for benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2ccccc2-c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)cc2)cc1.

What is the InChIKey of benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate?

The InChIKey is HSFKAIVSIRJNTB-MDDIYAITSA-N. The full InChI is InChI=1S/C69H49N3O/c70-67(51-19-5-1-6-20-51)73-68(71)52-35-33-49(34-36-52)59-27-13-15-29-61(59)62-30-16-14-28-60(62)50-39-44-58(45-40-50)72(56-25-11-4-12-26-56)57-42-37-48(38-43-57)53-41-46-64-63-31-17-18-32-65(63)69(66(64)47-53,54-21-7-2-8-22-54)55-23-9-3-10-24-55/h1-47,70-71H/b70-67+,71-68-.

What are the key properties of benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate?

benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate has a molecular weight of 936.17 g/mol, XLogP of 17.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate is sourced from PubChem (CID 143952644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).