N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine

C52H41N — CID 167036934

About N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine

N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine (PubChem CID 167036934) has the molecular formula C52H41N and a molecular weight of 679.91 g/mol. Its IUPAC name is N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine.

Molecular Properties

• Compound Name: N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine
• PubChem CID: 167036934
• Molecular Formula: C52H41N
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.32
• IUPAC Name: N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine
• SMILES: C=C1/C(=C\C=C/C)C(C)(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(-c5ccc6ccccc6c5)cc5ccccc5c4c3)ccc21
• InChI: InChI=1S/C52H41N/c1-5-6-20-50-35(2)45-29-27-44(34-51(45)52(50,3)4)53(42-25-23-38(24-26-42)36-14-8-7-9-15-36)43-28-30-47-48(32-40-18-12-13-19-46(40)49(47)33-43)41-22-21-37-16-10-11-17-39(37)31-41/h5-34H,2H2,1,3-4H3/b6-5-,50-20+
• InChIKey: RENBAIWRNMWFHY-ZVLISUIWSA-N
• XLogP: 14.76
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine?

The IUPAC name of N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine (CID 167036934) is N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine.

What is the SMILES notation for N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine?

The canonical SMILES for N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine is C=C1/C(=C\C=C/C)C(C)(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(-c5ccc6ccccc6c5)cc5ccccc5c4c3)ccc21.

What is the InChIKey of N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine?

The InChIKey is RENBAIWRNMWFHY-ZVLISUIWSA-N. The full InChI is InChI=1S/C52H41N/c1-5-6-20-50-35(2)45-29-27-44(34-51(45)52(50,3)4)53(42-25-23-38(24-26-42)36-14-8-7-9-15-36)43-28-30-47-48(32-40-18-12-13-19-46(40)49(47)33-43)41-22-21-37-16-10-11-17-39(37)31-41/h5-34H,2H2,1,3-4H3/b6-5-,50-20+.

What are the key properties of N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine?

N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine has a molecular weight of 679.91 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-2-[(Z)-but-2-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]-10-naphthalen-2-yl-N-(4-phenylphenyl)phenanthren-3-amine is sourced from PubChem (CID 167036934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).