6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene

C37H30 — CID 140586346

About 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene

6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene (PubChem CID 140586346) has the molecular formula C37H30 and a molecular weight of 474.65 g/mol. Its IUPAC name is 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene.

Molecular Properties

• Compound Name: 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
• PubChem CID: 140586346
• Molecular Formula: C37H30
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.23
• IUPAC Name: 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
• SMILES: Cc1cc2c3c4c(cccc14)C(C)(C)c1cc(C#Cc4ccc(-c5ccccc5)cc4)cc(c1-3)C2(C)C
• InChI: InChI=1S/C37H30/c1-23-20-30-35-33-28(23)12-9-13-29(33)36(2,3)31-21-25(22-32(34(31)35)37(30,4)5)15-14-24-16-18-27(19-17-24)26-10-7-6-8-11-26/h6-13,16-22H,1-5H3
• InChIKey: HYBMZAJSCQLHBH-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene?

The IUPAC name of 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene (CID 140586346) is 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene.

What is the SMILES notation for 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene?

The canonical SMILES for 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene is Cc1cc2c3c4c(cccc14)C(C)(C)c1cc(C#Cc4ccc(-c5ccccc5)cc4)cc(c1-3)C2(C)C.

What is the InChIKey of 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene?

The InChIKey is HYBMZAJSCQLHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30/c1-23-20-30-35-33-28(23)12-9-13-29(33)36(2,3)31-21-25(22-32(34(31)35)37(30,4)5)15-14-24-16-18-27(19-17-24)26-10-7-6-8-11-26/h6-13,16-22H,1-5H3.

What are the key properties of 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene?

6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene has a molecular weight of 474.65 g/mol, XLogP of 9.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene is sourced from PubChem (CID 140586346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).