4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C31H18N6 — CID 139484228

About 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 139484228) has the molecular formula C31H18N6 and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

• Compound Name: 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• PubChem CID: 139484228
• Molecular Formula: C31H18N6
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.16
• IUPAC Name: 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• SMILES: c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ncccc65)nc4c3n2)cc1
• InChI: InChI=1S/C31H18N6/c1-2-9-19(10-3-1)30-33-17-23-20-11-4-5-12-21(20)24-18-34-31(36-29(24)28(23)35-30)37-25-14-7-6-13-22(25)27-26(37)15-8-16-32-27/h1-18H
• InChIKey: BUDHFYBJUYTJKY-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	6.89
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 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The IUPAC name of 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 139484228) is 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

What is the SMILES notation for 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The canonical SMILES for 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6c6ncccc65)nc4c3n2)cc1.

What is the InChIKey of 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The InChIKey is BUDHFYBJUYTJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N6/c1-2-9-19(10-3-1)30-33-17-23-20-11-4-5-12-21(20)24-18-34-31(36-29(24)28(23)35-30)37-25-14-7-6-13-22(25)27-26(37)15-8-16-32-27/h1-18H.

What are the key properties of 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 474.53 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-17-pyrido[3,2-b]indol-5-yl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 139484228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).