N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide

C57H44N2 — CID 176834722

About N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide

N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide (PubChem CID 176834722) has the molecular formula C57H44N2 and a molecular weight of 756.99 g/mol. Its IUPAC name is N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide
• PubChem CID: 176834722
• Molecular Formula: C57H44N2
• Molecular Weight: 756.99 g/mol
• Exact Mass: 756.35
• IUPAC Name: N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide
• SMILES: CC1(C)c2cc(-c3ccc(C(=C/Cc4ccc(-c5ccccc5)cc4)/N=C(\N)c4ccc(-c5ccccc5)cc4)c4ccccc34)ccc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C57H44N2/c1-57(2)53-37-46(30-31-50(53)52-35-44-17-9-10-18-45(44)36-54(52)57)47-32-33-51(49-20-12-11-19-48(47)49)55(34-23-38-21-24-41(25-22-38)39-13-5-3-6-14-39)59-56(58)43-28-26-42(27-29-43)40-15-7-4-8-16-40/h3-22,24-37H,23H2,1-2H3,(H2,58,59)/b55-34-
• InChIKey: MKCCESSILPNRAS-MTQDFDFNSA-N
• XLogP: 14.29
• TPSA: 38.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.99
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide?

The IUPAC name of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide (CID 176834722) is N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide.

What is the SMILES notation for N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide?

The canonical SMILES for N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide is CC1(C)c2cc(-c3ccc(C(=C/Cc4ccc(-c5ccccc5)cc4)/N=C(\N)c4ccc(-c5ccccc5)cc4)c4ccccc34)ccc2-c2cc3ccccc3cc21.

What is the InChIKey of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide?

The InChIKey is MKCCESSILPNRAS-MTQDFDFNSA-N. The full InChI is InChI=1S/C57H44N2/c1-57(2)53-37-46(30-31-50(53)52-35-44-17-9-10-18-45(44)36-54(52)57)47-32-33-51(49-20-12-11-19-48(47)49)55(34-23-38-21-24-41(25-22-38)39-13-5-3-6-14-39)59-56(58)43-28-26-42(27-29-43)40-15-7-4-8-16-40/h3-22,24-37H,23H2,1-2H3,(H2,58,59)/b55-34-.

What are the key properties of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide?

N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide has a molecular weight of 756.99 g/mol, XLogP of 14.29, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(4-phenylphenyl)prop-1-enyl]-4-phenylbenzenecarboximidamide is sourced from PubChem (CID 176834722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).