22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C50H31N3 — CID 121474842

About 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 121474842) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 121474842
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)nc(-c1ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cn3)cc1)c1c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C50H31N3/c1-3-15-41-37(11-1)38-12-2-4-16-42(38)49-48(41)43-17-5-8-18-45(43)52-50(49)34-23-21-33(22-24-34)44-30-27-35(31-51-44)32-25-28-36(29-26-32)53-46-19-9-6-13-39(46)40-14-7-10-20-47(40)53/h1-31H
• InChIKey: PBEJEXWMJRJNKM-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	13.19
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 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 121474842) is 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc2c(c1)nc(-c1ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cn3)cc1)c1c3ccccc3c3ccccc3c21.

What is the InChIKey of 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is PBEJEXWMJRJNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-3-15-41-37(11-1)38-12-2-4-16-42(38)49-48(41)43-17-5-8-18-45(43)52-50(49)34-23-21-33(22-24-34)44-30-27-35(31-51-44)32-25-28-36(29-26-32)53-46-19-9-6-13-39(46)40-14-7-10-20-47(40)53/h1-31H.

What are the key properties of 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 673.82 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-[5-(4-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 121474842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).