22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C62H40N6 — CID 145004224

About 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 145004224) has the molecular formula C62H40N6 and a molecular weight of 869.04 g/mol. Its IUPAC name is 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 145004224
• Molecular Formula: C62H40N6
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.33
• IUPAC Name: 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: c1ccc(-n2c3c(c4ccccc42)-c2ccccc2N(c2cccc(-c4cccc(N5c6ccccc6-c6c(n(-c7ccccc7)c7ccccc67)-c6ccccc65)n4)n2)c2ccccc2-3)cc1
• InChI: InChI=1S/C62H40N6/c1-3-21-41(22-4-1)65-51-33-13-7-25-43(51)59-45-27-9-15-35-53(45)67(55-37-17-11-29-47(55)61(59)65)57-39-19-31-49(63-57)50-32-20-40-58(64-50)68-54-36-16-10-28-46(54)60-44-26-8-14-34-52(44)66(42-23-5-2-6-24-42)62(60)48-30-12-18-38-56(48)68/h1-40H
• InChIKey: BKBAKWRTVUEYQR-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.04
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 145004224) is 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-n2c3c(c4ccccc42)-c2ccccc2N(c2cccc(-c4cccc(N5c6ccccc6-c6c(n(-c7ccccc7)c7ccccc67)-c6ccccc65)n4)n2)c2ccccc2-3)cc1.

What is the InChIKey of 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is BKBAKWRTVUEYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N6/c1-3-21-41(22-4-1)65-51-33-13-7-25-43(51)59-45-27-9-15-35-53(45)67(55-37-17-11-29-47(55)61(59)65)57-39-19-31-49(63-57)50-32-20-40-58(64-50)68-54-36-16-10-28-46(54)60-44-26-8-14-34-52(44)66(42-23-5-2-6-24-42)62(60)48-30-12-18-38-56(48)68/h1-40H.

What are the key properties of 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 869.04 g/mol, XLogP of 16.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-phenyl-8-[6-[6-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-2-pyridinyl]-2-pyridinyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 145004224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).