10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine

C53H44N2 — CID 89071603

About 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine

10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine (PubChem CID 89071603) has the molecular formula C53H44N2 and a molecular weight of 708.95 g/mol. Its IUPAC name is 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine.

Molecular Properties

• Compound Name: 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine
• PubChem CID: 89071603
• Molecular Formula: C53H44N2
• Molecular Weight: 708.95 g/mol
• Exact Mass: 708.35
• IUPAC Name: 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine
• SMILES: CC1(C)c2cc(/C=C/c3ccc4c(ccc5cc(N6c7ccccc7CC7C=CC=CC76)ccc54)c3)ccc2-c2ccc(N3CCCc4ccccc43)cc21
• InChI: InChI=1S/C53H44N2/c1-53(2)48-31-36(20-26-46(48)47-28-23-42(34-49(47)53)54-29-9-13-37-10-3-6-14-50(37)54)18-17-35-19-25-44-38(30-35)21-22-39-33-43(24-27-45(39)44)55-51-15-7-4-11-40(51)32-41-12-5-8-16-52(41)55/h3-8,10-12,14-28,30-31,33-34,40,51H,9,13,29,32H2,1-2H3/b18-17+
• InChIKey: LIOSHEWRONGAJK-ISLYRVAYSA-N
• XLogP: 13.36
• 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	13.36
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 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine?

The IUPAC name of 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine (CID 89071603) is 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine.

What is the SMILES notation for 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine?

The canonical SMILES for 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine is CC1(C)c2cc(/C=C/c3ccc4c(ccc5cc(N6c7ccccc7CC7C=CC=CC76)ccc54)c3)ccc2-c2ccc(N3CCCc4ccccc43)cc21.

What is the InChIKey of 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine?

The InChIKey is LIOSHEWRONGAJK-ISLYRVAYSA-N. The full InChI is InChI=1S/C53H44N2/c1-53(2)48-31-36(20-26-46(48)47-28-23-42(34-49(47)53)54-29-9-13-37-10-3-6-14-50(37)54)18-17-35-19-25-44-38(30-35)21-22-39-33-43(24-27-45(39)44)55-51-15-7-4-11-40(51)32-41-12-5-8-16-52(41)55/h3-8,10-12,14-28,30-31,33-34,40,51H,9,13,29,32H2,1-2H3/b18-17+.

What are the key properties of 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine?

10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine has a molecular weight of 708.95 g/mol, XLogP of 13.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine is sourced from PubChem (CID 89071603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).