5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene

C66H46 — CID 91479144

About 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene

5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene (PubChem CID 91479144) has the molecular formula C66H46 and a molecular weight of 839.09 g/mol. Its IUPAC name is 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene.

Molecular Properties

• Compound Name: 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
• PubChem CID: 91479144
• Molecular Formula: C66H46
• Molecular Weight: 839.09 g/mol
• Exact Mass: 838.36
• IUPAC Name: 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
• SMILES: CC1=C2c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5C5=CC=CCC5)c4cc3C3=CC=C4c5c(cc6ccccc6c5-c5cccc(-c6ccccc6)c5)C(=C1C)C4C32
• InChI: InChI=1S/C66H46/c1-39-40(2)60-58-36-45-25-12-13-29-48(45)62(46-27-18-26-44(35-46)41-19-6-3-7-20-41)64(58)53-34-33-52-54-37-57-56(38-55(54)59(39)65(52)66(53)60)61(43-23-10-5-11-24-43)50-31-16-17-32-51(50)63(57)49-30-15-14-28-47(49)42-21-8-4-9-22-42/h3-8,10-21,23-38,65-66H,9,22H2,1-2H3
• InChIKey: KMHDNQSQZVMHCF-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.09
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?

The IUPAC name of 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene (CID 91479144) is 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene.

What is the SMILES notation for 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?

The canonical SMILES for 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene is CC1=C2c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5C5=CC=CCC5)c4cc3C3=CC=C4c5c(cc6ccccc6c5-c5cccc(-c6ccccc6)c5)C(=C1C)C4C32.

What is the InChIKey of 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?

The InChIKey is KMHDNQSQZVMHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46/c1-39-40(2)60-58-36-45-25-12-13-29-48(45)62(46-27-18-26-44(35-46)41-19-6-3-7-20-41)64(58)53-34-33-52-54-37-57-56(38-55(54)59(39)65(52)66(53)60)61(43-23-10-5-11-24-43)50-31-16-17-32-51(50)63(57)49-30-15-14-28-47(49)42-21-8-4-9-22-42/h3-8,10-21,23-38,65-66H,9,22H2,1-2H3.

What are the key properties of 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene?

5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene has a molecular weight of 839.09 g/mol, XLogP of 17.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclohexa-1,3-dien-1-ylphenyl)-17,18-dimethyl-12-phenyl-28-(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene is sourced from PubChem (CID 91479144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).