1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline

C53H44N2 — CID 89071639

About 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline

1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline (PubChem CID 89071639) has the molecular formula C53H44N2 and a molecular weight of 708.95 g/mol. Its IUPAC name is 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
• PubChem CID: 89071639
• Molecular Formula: C53H44N2
• Molecular Weight: 708.95 g/mol
• Exact Mass: 708.35
• IUPAC Name: 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
• SMILES: CC1(C)c2cc(/C=C/c3cc4c5ccccc5c(N5CCCc6ccccc65)cc4c4ccccc34)ccc2-c2ccc(N3CCCc4ccccc43)cc21
• InChI: InChI=1S/C53H44N2/c1-53(2)48-31-35(24-27-43(48)44-28-26-39(33-49(44)53)54-29-11-15-36-13-3-9-21-50(36)54)23-25-38-32-46-42-19-7-8-20-45(42)52(34-47(46)41-18-6-5-17-40(38)41)55-30-12-16-37-14-4-10-22-51(37)55/h3-10,13-14,17-28,31-34H,11-12,15-16,29-30H2,1-2H3/b25-23+
• InChIKey: ZVYJUQINUWJLDY-WJTDDFOZSA-N
• XLogP: 13.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.95
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline?

The IUPAC name of 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline (CID 89071639) is 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline?

The canonical SMILES for 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline is CC1(C)c2cc(/C=C/c3cc4c5ccccc5c(N5CCCc6ccccc65)cc4c4ccccc34)ccc2-c2ccc(N3CCCc4ccccc43)cc21.

What is the InChIKey of 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline?

The InChIKey is ZVYJUQINUWJLDY-WJTDDFOZSA-N. The full InChI is InChI=1S/C53H44N2/c1-53(2)48-31-35(24-27-43(48)44-28-26-39(33-49(44)53)54-29-11-15-36-13-3-9-21-50(36)54)23-25-38-32-46-42-19-7-8-20-45(42)52(34-47(46)41-18-6-5-17-40(38)41)55-30-12-16-37-14-4-10-22-51(37)55/h3-10,13-14,17-28,31-34H,11-12,15-16,29-30H2,1-2H3/b25-23+.

What are the key properties of 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline?

1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 708.95 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 89071639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).