8,31-bis(2,3-dimethylphenyl)-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

C68H54 — CID 58402036

About 8,31-bis(2,3-dimethylphenyl)-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(2,3-dimethylphenyl)-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 58402036) has the molecular formula C68H54 and a molecular weight of 871.18 g/mol. Its IUPAC name is 8,31-bis(2,3-dimethylphenyl)-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(2,3-dimethylphenyl)-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: 58402036
• Molecular Formula: C68H54
• Molecular Weight: 871.18 g/mol
• Exact Mass: 870.42
• IUPAC Name: 8,31-bis(2,3-dimethylphenyl)-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(-c8cccc(C)c8C)cc(c5ccc4c4cc(-c5cccc(C)c5C)cc3c42)c76)c(C)c1
• InChI: InChI=1S/C68H54/c1-35-23-39(5)65(40(6)24-35)45-17-19-51-55(27-45)63-33-57-53(61-31-47(29-59(51)67(61)63)49-15-11-13-37(3)43(49)9)21-22-54-58(57)34-64-56-28-46(66-41(7)25-36(2)26-42(66)8)18-20-52(56)60-30-48(32-62(54)68(60)64)50-16-12-14-38(4)44(50)10/h11-34H,1-10H3
• InChIKey: JXZJPPSHRCOWLM-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.18
LogP ≤ 5	19.54
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(2,3-dimethylphenyl)-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(2,3-dimethylphenyl)-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 58402036) is 8,31-bis(2,3-dimethylphenyl)-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(2,3-dimethylphenyl)-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(2,3-dimethylphenyl)-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(-c8cccc(C)c8C)cc(c5ccc4c4cc(-c5cccc(C)c5C)cc3c42)c76)c(C)c1.

What is the InChIKey of 8,31-bis(2,3-dimethylphenyl)-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 JXZJPPSHRCOWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54/c1-35-23-39(5)65(40(6)24-35)45-17-19-51-55(27-45)63-33-57-53(61-31-47(29-59(51)67(61)63)49-15-11-13-37(3)43(49)9)21-22-54-58(57)34-64-56-28-46(66-41(7)25-36(2)26-42(66)8)18-20-52(56)60-30-48(32-62(54)68(60)64)50-16-12-14-38(4)44(50)10/h11-34H,1-10H3.

What are the key properties of 8,31-bis(2,3-dimethylphenyl)-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(2,3-dimethylphenyl)-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 871.18 g/mol, XLogP of 19.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8,31-bis(2,3-dimethylphenyl)-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 58402036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).