3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C43H27N5O — CID 163485518

About 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 163485518) has the molecular formula C43H27N5O and a molecular weight of 629.72 g/mol. Its IUPAC name is 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 163485518
• Molecular Formula: C43H27N5O
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.22
• IUPAC Name: 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: c1ccc(-c2nc3c4cc(Oc5cccc(-n6c7ccccc7c7cccnc76)c5)ccc4c4ncccc4n3c2-c2ccccc2)cc1
• InChI: InChI=1S/C43H27N5O/c1-3-12-28(13-4-1)39-41(29-14-5-2-6-15-29)48-38-21-11-24-44-40(38)34-23-22-32(27-36(34)43(48)46-39)49-31-17-9-16-30(26-31)47-37-20-8-7-18-33(37)35-19-10-25-45-42(35)47/h1-27H
• InChIKey: MTNDKYGPHGTZIL-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 163485518) is 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is c1ccc(-c2nc3c4cc(Oc5cccc(-n6c7ccccc7c7cccnc76)c5)ccc4c4ncccc4n3c2-c2ccccc2)cc1.

What is the InChIKey of 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is MTNDKYGPHGTZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5O/c1-3-12-28(13-4-1)39-41(29-14-5-2-6-15-29)48-38-21-11-24-44-40(38)34-23-22-32(27-36(34)43(48)46-39)49-31-17-9-16-30(26-31)47-37-20-8-7-18-33(37)35-19-10-25-45-42(35)47/h1-27H.

What are the key properties of 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 629.72 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 163485518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).