3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C55H38 — CID 123825194

About 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 123825194) has the molecular formula C55H38 and a molecular weight of 698.91 g/mol. Its IUPAC name is 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

• Compound Name: 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 123825194
• Molecular Formula: C55H38
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.30
• IUPAC Name: 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• SMILES: CC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3ccc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc1c4c23
• InChI: InChI=1S/C55H38/c1-55(2)49-33-43(42-31-40(35-16-6-3-7-17-35)30-41(32-42)36-18-8-4-9-19-36)28-38-26-27-39-29-44(34-50(55)54(39)53(38)49)52-47-24-14-12-22-45(47)51(37-20-10-5-11-21-37)46-23-13-15-25-48(46)52/h3-34H,1-2H3
• InChIKey: GRRZAFJDVDLIND-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The IUPAC name of 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 123825194) is 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

What is the SMILES notation for 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The canonical SMILES for 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is CC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3ccc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc1c4c23.

What is the InChIKey of 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The InChIKey is GRRZAFJDVDLIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38/c1-55(2)49-33-43(42-31-40(35-16-6-3-7-17-35)30-41(32-42)36-18-8-4-9-19-36)28-38-26-27-39-29-44(34-50(55)54(39)53(38)49)52-47-24-14-12-22-45(47)51(37-20-10-5-11-21-37)46-23-13-15-25-48(46)52/h3-34H,1-2H3.

What are the key properties of 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 698.91 g/mol, XLogP of 15.27, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 123825194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).