6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane

C64H50 — CID 143896956

About 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane

6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane (PubChem CID 143896956) has the molecular formula C64H50 and a molecular weight of 819.10 g/mol. Its IUPAC name is 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane.

Molecular Properties

• Compound Name: 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane
• PubChem CID: 143896956
• Molecular Formula: C64H50
• Molecular Weight: 819.10 g/mol
• Exact Mass: 818.39
• IUPAC Name: 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane
• SMILES: CC.CC.Cc1ccccc1-c1ccc(-c2ccccc2C)c2c3cc4c(cc5c6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c6cccc4c65)c4cccc(c12)c43
• InChI: InChI=1S/C60H38.2C2H6/c1-35-17-9-11-23-39(35)45-31-32-46(40-24-12-10-18-36(40)2)58-51-33-49-44-28-16-30-48-56(44)52(34-50(49)43-27-15-29-47(55(43)51)57(45)58)60-54(38-21-7-4-8-22-38)42-26-14-13-25-41(42)53(59(48)60)37-19-5-3-6-20-37;2*1-2/h3-34H,1-2H3;2*1-2H3
• InChIKey: PNOMXSLXDWNYAF-UHFFFAOYSA-N
• XLogP: 19.13
• 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	19.13
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 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane?

The IUPAC name of 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane (CID 143896956) is 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane.

What is the SMILES notation for 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane?

The canonical SMILES for 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane is CC.CC.Cc1ccccc1-c1ccc(-c2ccccc2C)c2c3cc4c(cc5c6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c6cccc4c65)c4cccc(c12)c43.

What is the InChIKey of 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane?

The InChIKey is PNOMXSLXDWNYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38.2C2H6/c1-35-17-9-11-23-39(35)45-31-32-46(40-24-12-10-18-36(40)2)58-51-33-49-44-28-16-30-48-56(44)52(34-50(49)43-27-15-29-47(55(43)51)57(45)58)60-54(38-21-7-4-8-22-38)42-26-14-13-25-41(42)53(59(48)60)37-19-5-3-6-20-37;2*1-2/h3-34H,1-2H3;2*1-2H3.

What are the key properties of 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane?

6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane has a molecular weight of 819.10 g/mol, XLogP of 19.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;ethane is sourced from PubChem (CID 143896956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).