21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C42H26 — CID 59629471

About 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 59629471) has the molecular formula C42H26 and a molecular weight of 530.67 g/mol. Its IUPAC name is 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 59629471
• Molecular Formula: C42H26
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.20
• IUPAC Name: 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc2c(-c3ccc4cc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)ccc4c3)cccc2c1
• InChI: InChI=1S/C42H26/c1-2-12-32-27(10-1)11-9-19-33(32)30-22-20-29-25-31(23-21-28(29)24-30)40-26-41-36-15-4-3-13-34(36)35-14-5-7-17-38(35)42(41)39-18-8-6-16-37(39)40/h1-26H
• InChIKey: YPXAUCQEKIDBSA-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	11.94
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 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 59629471) is 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc2c(-c3ccc4cc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)ccc4c3)cccc2c1.

What is the InChIKey of 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is YPXAUCQEKIDBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26/c1-2-12-32-27(10-1)11-9-19-33(32)30-22-20-29-25-31(23-21-28(29)24-30)40-26-41-36-15-4-3-13-34(36)35-14-5-7-17-38(35)42(41)39-18-8-6-16-37(39)40/h1-26H.

What are the key properties of 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 530.67 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(6-naphthalen-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 59629471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).