12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C47H29N — CID 168766063

About 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 168766063) has the molecular formula C47H29N and a molecular weight of 607.76 g/mol. Its IUPAC name is 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 168766063
• Molecular Formula: C47H29N
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.23
• IUPAC Name: 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc(C2c3cc4c(cc3-c3c2ccc2ccccc32)c2ccccc2n4-c2ccc3c4ccccc4c4ccccc4c3c2)cc1
• InChI: InChI=1S/C47H29N/c1-2-13-30(14-3-1)46-39-24-22-29-12-4-5-15-32(29)47(39)42-27-41-38-20-10-11-21-44(38)48(45(41)28-43(42)46)31-23-25-37-35-18-7-6-16-33(35)34-17-8-9-19-36(34)40(37)26-31/h1-28,46H
• InChIKey: ZKMKIGLCPQAPSG-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	12.56
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 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 168766063) is 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(C2c3cc4c(cc3-c3c2ccc2ccccc32)c2ccccc2n4-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.

What is the InChIKey of 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is ZKMKIGLCPQAPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N/c1-2-13-30(14-3-1)46-39-24-22-29-12-4-5-15-32(29)47(39)42-27-41-38-20-10-11-21-44(38)48(45(41)28-43(42)46)31-23-25-37-35-18-7-6-16-33(35)34-17-8-9-19-36(34)40(37)26-31/h1-28,46H.

What are the key properties of 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 607.76 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 168766063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).