9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]

C53H32 — CID 140961818

About 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]

9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] (PubChem CID 140961818) has the molecular formula C53H32 and a molecular weight of 668.84 g/mol. Its IUPAC name is 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene].

Molecular Properties

• Compound Name: 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
• PubChem CID: 140961818
• Molecular Formula: C53H32
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.25
• IUPAC Name: 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
• SMILES: c1cc(-c2cc3c(c4ccccc24)-c2cc4ccccc4cc2C32c3ccccc3-c3ccccc32)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C53H32/c1-2-15-34-31-50-47(29-33(34)14-1)52-44-25-8-7-22-41(44)46(32-51(52)53(50)48-26-11-9-23-42(48)43-24-10-12-27-49(43)53)36-18-13-17-35(28-36)45-30-37-16-3-4-19-38(37)39-20-5-6-21-40(39)45/h1-32H
• InChIKey: HLHQWHAZZWSGIZ-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]?

The IUPAC name of 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] (CID 140961818) is 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene].

What is the SMILES notation for 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]?

The canonical SMILES for 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] is c1cc(-c2cc3c(c4ccccc24)-c2cc4ccccc4cc2C32c3ccccc3-c3ccccc32)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]?

The InChIKey is HLHQWHAZZWSGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32/c1-2-15-34-31-50-47(29-33(34)14-1)52-44-25-8-7-22-41(44)46(32-51(52)53(50)48-26-11-9-23-42(48)43-24-10-12-27-49(43)53)36-18-13-17-35(28-36)45-30-37-16-3-4-19-38(37)39-20-5-6-21-40(39)45/h1-32H.

What are the key properties of 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]?

9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] has a molecular weight of 668.84 g/mol, XLogP of 13.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene] is sourced from PubChem (CID 140961818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).