12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

C54H31NO — CID 134359194

About 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (PubChem CID 134359194) has the molecular formula C54H31NO and a molecular weight of 709.85 g/mol. Its IUPAC name is 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• PubChem CID: 134359194
• Molecular Formula: C54H31NO
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.24
• IUPAC Name: 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• SMILES: c1ccc2c(c1)oc1c2c2c3ccccc3c3ccccc3c2c2c3ccccc3n(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c12
• InChI: InChI=1S/C54H31NO/c1-2-15-37-35(13-1)36-14-3-4-18-40(36)46-31-33(27-30-41(37)46)32-25-28-34(29-26-32)55-47-23-11-9-21-44(47)51-49-42-19-7-5-16-38(42)39-17-6-8-20-43(39)50(49)52-45-22-10-12-24-48(45)56-54(52)53(51)55/h1-31H
• InChIKey: LUNATNFQOULOSS-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	15.27
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 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The IUPAC name of 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (CID 134359194) is 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

What is the SMILES notation for 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The canonical SMILES for 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is c1ccc2c(c1)oc1c2c2c3ccccc3c3ccccc3c2c2c3ccccc3n(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c12.

What is the InChIKey of 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The InChIKey is LUNATNFQOULOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31NO/c1-2-15-37-35(13-1)36-14-3-4-18-40(36)46-31-33(27-30-41(37)46)32-25-28-34(29-26-32)55-47-23-11-9-21-44(47)51-49-42-19-7-5-16-38(42)39-17-6-8-20-43(39)50(49)52-45-22-10-12-24-48(45)56-54(52)53(51)55/h1-31H.

What are the key properties of 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene has a molecular weight of 709.85 g/mol, XLogP of 15.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 134359194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).