21-(6-cyclohex-3-en-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

C38H28 — CID 143808750

About 21-(6-cyclohex-3-en-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-cyclohex-3-en-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 143808750) has the molecular formula C38H28 and a molecular weight of 484.64 g/mol. Its IUPAC name is 21-(6-cyclohex-3-en-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-cyclohex-3-en-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: 143808750
• Molecular Formula: C38H28
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.22
• IUPAC Name: 21-(6-cyclohex-3-en-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: C1=CCC(c2ccc3cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)ccc3c2)CC1
• InChI: InChI=1S/C38H28/c1-2-10-25(11-3-1)26-18-19-28-23-29(21-20-27(28)22-26)36-24-37-32-14-5-4-12-30(32)31-13-6-8-16-34(31)38(37)35-17-9-7-15-33(35)36/h1-2,4-9,12-25H,3,10-11H2
• InChIKey: YIEBCMMUVQCHAF-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(6-cyclohex-3-en-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-cyclohex-3-en-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 143808750) is 21-(6-cyclohex-3-en-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-cyclohex-3-en-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-cyclohex-3-en-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 C1=CCC(c2ccc3cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)ccc3c2)CC1.

What is the InChIKey of 21-(6-cyclohex-3-en-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 YIEBCMMUVQCHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28/c1-2-10-25(11-3-1)26-18-19-28-23-29(21-20-27(28)22-26)36-24-37-32-14-5-4-12-30(32)31-13-6-8-16-34(31)38(37)35-17-9-7-15-33(35)36/h1-2,4-9,12-25H,3,10-11H2.

What are the key properties of 21-(6-cyclohex-3-en-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-cyclohex-3-en-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 484.64 g/mol, XLogP of 10.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(6-cyclohex-3-en-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 143808750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).