10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

C66H38 — CID 59622620

About 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (PubChem CID 59622620) has the molecular formula C66H38 and a molecular weight of 831.03 g/mol. Its IUPAC name is 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
• PubChem CID: 59622620
• Molecular Formula: C66H38
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.30
• IUPAC Name: 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)c(-c1ccc3c(c1)c1ccccc1c1cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c4ccccc4c31)cc1c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C66H38/c1-4-22-45-40(17-1)42-19-7-12-28-51(42)64-53-30-14-9-25-48(53)57(36-61(45)64)39-33-34-56-58(35-39)44-21-3-6-24-47(44)63-38-60(50-27-11-16-32-55(50)66(56)63)59-37-62-46-23-5-2-18-41(46)43-20-8-13-29-52(43)65(62)54-31-15-10-26-49(54)59/h1-38H
• InChIKey: CVWUZXQZPFLUJW-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	18.86
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 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The IUPAC name of 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (CID 59622620) is 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

What is the SMILES notation for 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The canonical SMILES for 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is c1ccc2c(c1)c(-c1ccc3c(c1)c1ccccc1c1cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c4ccccc4c31)cc1c3ccccc3c3ccccc3c21.

What is the InChIKey of 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The InChIKey is CVWUZXQZPFLUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38/c1-4-22-45-40(17-1)42-19-7-12-28-51(42)64-53-30-14-9-25-48(53)57(36-61(45)64)39-33-34-56-58(35-39)44-21-3-6-24-47(44)63-38-60(50-27-11-16-32-55(50)66(56)63)59-37-62-46-23-5-2-18-41(46)43-20-8-13-29-52(43)65(62)54-31-15-10-26-49(54)59/h1-38H.

What are the key properties of 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene has a molecular weight of 831.03 g/mol, XLogP of 18.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is sourced from PubChem (CID 59622620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).