4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C54H32O — CID 165153813

About 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 165153813) has the molecular formula C54H32O and a molecular weight of 696.85 g/mol. Its IUPAC name is 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 165153813
• Molecular Formula: C54H32O
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.25
• IUPAC Name: 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1cc2c3c(cccc3c1)-c1cc(-c3ccc(-c4c5ccccc5c(-c5cc6ccc7ccccc7c6c6ccccc56)c5ccccc45)cc3)ccc1O2
• InChI: InChI=1S/C54H32O/c1-2-14-39-34(11-1)25-28-38-32-48(40-15-3-4-16-41(40)52(38)39)54-44-19-7-5-17-42(44)51(43-18-6-8-20-45(43)54)36-26-23-33(24-27-36)37-29-30-49-47(31-37)46-21-9-12-35-13-10-22-50(55-49)53(35)46/h1-32H
• InChIKey: KVVBQKPLBIDLJK-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 165153813) is 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1cc2c3c(cccc3c1)-c1cc(-c3ccc(-c4c5ccccc5c(-c5cc6ccc7ccccc7c6c6ccccc56)c5ccccc45)cc3)ccc1O2.

What is the InChIKey of 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is KVVBQKPLBIDLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O/c1-2-14-39-34(11-1)25-28-38-32-48(40-15-3-4-16-41(40)52(38)39)54-44-19-7-5-17-42(44)51(43-18-6-8-20-45(43)54)36-26-23-33(24-27-36)37-29-30-49-47(31-37)46-21-9-12-35-13-10-22-50(55-49)53(35)46/h1-32H.

What are the key properties of 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 696.85 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 165153813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).