4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline

C45H31N3 — CID 89349275

About 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline

4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline (PubChem CID 89349275) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline
• PubChem CID: 89349275
• Molecular Formula: C45H31N3
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.25
• IUPAC Name: 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline
• SMILES: Cc1ccc(-c2cnc3c4ccccc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5c4c3c2)nc1
• InChI: InChI=1S/C45H31N3/c1-30-20-25-43(46-28-30)32-26-42-44-38-18-10-8-16-36(38)40(27-41(44)37-17-9-11-19-39(37)45(42)47-29-32)31-21-23-35(24-22-31)48(33-12-4-2-5-13-33)34-14-6-3-7-15-34/h2-29H,1H3
• InChIKey: WXDSUAQAQRSXMY-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline (CID 89349275) is 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline is Cc1ccc(-c2cnc3c4ccccc4c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5c4c3c2)nc1.

What is the InChIKey of 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline?

The InChIKey is WXDSUAQAQRSXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-30-20-25-43(46-28-30)32-26-42-44-38-18-10-8-16-36(38)40(27-41(44)37-17-9-11-19-39(37)45(42)47-29-32)31-21-23-35(24-22-31)48(33-12-4-2-5-13-33)34-14-6-3-7-15-34/h2-29H,1H3.

What are the key properties of 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline?

4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline has a molecular weight of 613.76 g/mol, XLogP of 12.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline is sourced from PubChem (CID 89349275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).