5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene

C41H24N2 — CID 139396959

About 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene

5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 139396959) has the molecular formula C41H24N2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

• Compound Name: 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
• PubChem CID: 139396959
• Molecular Formula: C41H24N2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.19
• IUPAC Name: 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
• SMILES: c1ccc(-c2nc3cccc4c5ccc(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)cc5c2n34)cc1
• InChI: InChI=1S/C41H24N2/c1-2-11-25(12-3-1)40-41-36-23-26(21-22-31(36)37-19-10-20-38(42-40)43(37)41)34-24-35-29-15-5-4-13-27(29)28-14-6-8-17-32(28)39(35)33-18-9-7-16-30(33)34/h1-24H
• InChIKey: VLSGUAKUJLDEPC-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?

The IUPAC name of 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene (CID 139396959) is 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene.

What is the SMILES notation for 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?

The canonical SMILES for 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene is c1ccc(-c2nc3cccc4c5ccc(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)cc5c2n34)cc1.

What is the InChIKey of 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?

The InChIKey is VLSGUAKUJLDEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2/c1-2-11-25(12-3-1)40-41-36-23-26(21-22-31(36)37-19-10-20-38(42-40)43(37)41)34-24-35-29-15-5-4-13-27(29)28-14-6-8-17-32(28)39(35)33-18-9-7-16-30(33)34/h1-24H.

What are the key properties of 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene?

5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 544.66 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(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)-9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 139396959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).