8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene

C66H50 — CID 58401990

About 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene

8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene (PubChem CID 58401990) has the molecular formula C66H50 and a molecular weight of 843.13 g/mol. Its IUPAC name is 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene.

Molecular Properties

• Compound Name: 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
• PubChem CID: 58401990
• Molecular Formula: C66H50
• Molecular Weight: 843.13 g/mol
• Exact Mass: 842.39
• IUPAC Name: 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc4c5cc6c7cc(-c8c(C)cc(C)cc8C)ccc7c7cc(-c8ccccc8C)cc(c5ccc4c4cc(-c5ccccc5C)cc3c42)c76)c(C)c1
• InChI: InChI=1S/C66H50/c1-35-23-39(5)63(40(6)24-35)43-17-19-49-53(27-43)61-33-55-51(59-31-45(29-57(49)65(59)61)47-15-11-9-13-37(47)3)21-22-52-56(55)34-62-54-28-44(64-41(7)25-36(2)26-42(64)8)18-20-50(54)58-30-46(32-60(52)66(58)62)48-16-12-10-14-38(48)4/h9-34H,1-8H3
• InChIKey: NXGALAIIRBWVEC-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.13
LogP ≤ 5	18.92
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 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?

The IUPAC name of 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene (CID 58401990) is 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene.

What is the SMILES notation for 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?

The canonical SMILES for 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene is Cc1cc(C)c(-c2ccc3c(c2)c2cc4c5cc6c7cc(-c8c(C)cc(C)cc8C)ccc7c7cc(-c8ccccc8C)cc(c5ccc4c4cc(-c5ccccc5C)cc3c42)c76)c(C)c1.

What is the InChIKey of 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?

The InChIKey is NXGALAIIRBWVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50/c1-35-23-39(5)63(40(6)24-35)43-17-19-49-53(27-43)61-33-55-51(59-31-45(29-57(49)65(59)61)47-15-11-9-13-37(47)3)21-22-52-56(55)34-62-54-28-44(64-41(7)25-36(2)26-42(64)8)18-20-50(54)58-30-46(32-60(52)66(58)62)48-16-12-10-14-38(48)4/h9-34H,1-8H3.

What are the key properties of 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?

8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene has a molecular weight of 843.13 g/mol, XLogP of 18.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene is sourced from PubChem (CID 58401990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).