2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C62H42N6 — CID 158059177

About 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 158059177) has the molecular formula C62H42N6 and a molecular weight of 871.06 g/mol. Its IUPAC name is 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
• PubChem CID: 158059177
• Molecular Formula: C62H42N6
• Molecular Weight: 871.06 g/mol
• Exact Mass: 870.35
• IUPAC Name: 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
• SMILES: c1ccc(N2c3ccc4ccccc4c3N(c3ccc(-c4ccccn4)nc3)c3ccc4ccccc4c32)cc1.c1ccc(N2c3ccc4ccccc4c3Nc3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C36H24N4.C26H18N2/c1-2-12-27(13-3-1)39-33-21-17-26-11-5-7-15-30(26)36(33)40(34-22-18-25-10-4-6-14-29(25)35(34)39)28-19-20-32(38-24-28)31-16-8-9-23-37-31;1-2-10-20(11-3-1)28-24-17-15-18-8-4-6-12-21(18)25(24)27-23-16-14-19-9-5-7-13-22(19)26(23)28/h1-24H;1-17,27H
• InChIKey: FKKXJJOBPCJHOF-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 47.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.06
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The IUPAC name of 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 158059177) is 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

What is the SMILES notation for 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The canonical SMILES for 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc(N2c3ccc4ccccc4c3N(c3ccc(-c4ccccn4)nc3)c3ccc4ccccc4c32)cc1.c1ccc(N2c3ccc4ccccc4c3Nc3ccc4ccccc4c32)cc1.

What is the InChIKey of 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The InChIKey is FKKXJJOBPCJHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N4.C26H18N2/c1-2-12-27(13-3-1)39-33-21-17-26-11-5-7-15-30(26)36(33)40(34-22-18-25-10-4-6-14-29(25)35(34)39)28-19-20-32(38-24-28)31-16-8-9-23-37-31;1-2-10-20(11-3-1)28-24-17-15-18-8-4-6-12-21(18)25(24)27-23-16-14-19-9-5-7-13-22(19)26(23)28/h1-24H;1-17,27H.

What are the key properties of 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 871.06 g/mol, XLogP of 17.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(6-pyridin-2-yl-3-pyridinyl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 158059177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).