2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole

C40H25N — CID 121287520

About 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole

2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole (PubChem CID 121287520) has the molecular formula C40H25N and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole.

Molecular Properties

• Compound Name: 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
• PubChem CID: 121287520
• Molecular Formula: C40H25N
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4cc5ccc6c7ccccc7ccc6c5c5ccccc45)cc32)cc1
• InChI: InChI=1S/C40H25N/c1-2-11-29(12-3-1)41-38-17-9-8-15-33(38)34-22-19-27(25-39(34)41)37-24-28-20-21-32-30-13-5-4-10-26(30)18-23-36(32)40(28)35-16-7-6-14-31(35)37/h1-25H
• InChIKey: NEBGWYKVNZTIHC-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole?

The IUPAC name of 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole (CID 121287520) is 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole.

What is the SMILES notation for 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole?

The canonical SMILES for 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3ccc(-c4cc5ccc6c7ccccc7ccc6c5c5ccccc45)cc32)cc1.

What is the InChIKey of 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole?

The InChIKey is NEBGWYKVNZTIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N/c1-2-11-29(12-3-1)41-38-17-9-8-15-33(38)34-22-19-27(25-39(34)41)37-24-28-20-21-32-30-13-5-4-10-26(30)18-23-36(32)40(28)35-16-7-6-14-31(35)37/h1-25H.

What are the key properties of 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole?

2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole has a molecular weight of 519.65 g/mol, XLogP of 11.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole is sourced from PubChem (CID 121287520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).