6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

C64H50 — CID 90835321

About 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (PubChem CID 90835321) has the molecular formula C64H50 and a molecular weight of 819.10 g/mol. Its IUPAC name is 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
• PubChem CID: 90835321
• Molecular Formula: C64H50
• Molecular Weight: 819.10 g/mol
• Exact Mass: 818.39
• IUPAC Name: 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
• SMILES: Cc1cccc(-c2c3c(c(-c4cc(C)ccc4C)c4ccccc24)C2=CC=C4CC(=CC=C3C2)c2c4c(-c3cc(C)ccc3C)c3cc4ccccc4cc3c2-c2cccc(C)c2)c1
• InChI: InChI=1S/C64H50/c1-37-13-11-17-45(29-37)57-51-19-9-10-20-52(51)63(53-31-39(3)21-23-41(53)5)61-49-27-28-50-34-48(26-25-47(33-49)59(57)61)60-58(46-18-12-14-38(2)30-46)55-35-43-15-7-8-16-44(43)36-56(55)64(62(50)60)54-32-40(4)22-24-42(54)6/h7-32,35-36H,33-34H2,1-6H3
• InChIKey: KTJDKSTXYZJSIE-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.10
LogP ≤ 5	17.72
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 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?

The IUPAC name of 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (CID 90835321) is 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.

What is the SMILES notation for 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?

The canonical SMILES for 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is Cc1cccc(-c2c3c(c(-c4cc(C)ccc4C)c4ccccc24)C2=CC=C4CC(=CC=C3C2)c2c4c(-c3cc(C)ccc3C)c3cc4ccccc4cc3c2-c2cccc(C)c2)c1.

What is the InChIKey of 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?

The InChIKey is KTJDKSTXYZJSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50/c1-37-13-11-17-45(29-37)57-51-19-9-10-20-52(51)63(53-31-39(3)21-23-41(53)5)61-49-27-28-50-34-48(26-25-47(33-49)59(57)61)60-58(46-18-12-14-38(2)30-46)55-35-43-15-7-8-16-44(43)36-56(55)64(62(50)60)54-32-40(4)22-24-42(54)6/h7-32,35-36H,33-34H2,1-6H3.

What are the key properties of 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?

6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene has a molecular weight of 819.10 g/mol, XLogP of 17.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,31-bis(2,5-dimethylphenyl)-13,20-bis(3-methylphenyl)octacyclo[16.14.1.14,15.05,14.07,12.019,32.021,30.023,28]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 90835321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).