22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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

C125H81N9 — CID 160811748

About 22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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 160811748) has the molecular formula C125H81N9 and a molecular weight of 1709.09 g/mol. Its IUPAC name is 22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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: 160811748
• Molecular Formula: C125H81N9
• Molecular Weight: 1709.09 g/mol
• Exact Mass: 1707.66
• IUPAC Name: 22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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: c1cc(-c2ccc3ccccc3c2)cc(-n2c3c(c4ccccc42)-c2ccccc2N(c2ccc4ccccc4n2)c2ccccc2-3)c1.c1ccc(-c2cccc(-n3c4c(c5ccccc53)-c3ccccc3N(c3ccc5ccccc5n3)c3ccccc3-4)c2)cc1.c1ccc2c(c1)-c1c(n(-c3cccc4ccccc34)c3ccccc13)-c1ccccc1N2c1ccc2ccccc2n1
• InChI: InChI=1S/C45H29N3.C41H27N3.C39H25N3/c1-2-14-32-28-34(25-24-30(32)12-1)33-15-11-16-35(29-33)47-40-21-8-4-17-36(40)44-37-18-5-9-22-41(37)48(42-23-10-6-19-38(42)45(44)47)43-27-26-31-13-3-7-20-39(31)46-43;1-2-13-28(14-3-1)30-16-12-17-31(27-30)43-36-22-9-5-18-32(36)40-33-19-6-10-23-37(33)44(38-24-11-7-20-34(38)41(40)43)39-26-25-29-15-4-8-21-35(29)42-39;1-3-15-28-26(12-1)14-11-23-33(28)42-35-21-9-5-17-30(35)38-29-16-4-8-20-34(29)41(36-22-10-6-18-31(36)39(38)42)37-25-24-27-13-2-7-19-32(27)40-37/h1-29H;1-27H;1-25H
• InChIKey: SEJQPXVCGOQSAL-UHFFFAOYSA-N
• XLogP: 33.53
• TPSA: 63.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1709.09
LogP ≤ 5	33.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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 160811748) is 22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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 c1cc(-c2ccc3ccccc3c2)cc(-n2c3c(c4ccccc42)-c2ccccc2N(c2ccc4ccccc4n2)c2ccccc2-3)c1.c1ccc(-c2cccc(-n3c4c(c5ccccc53)-c3ccccc3N(c3ccc5ccccc5n3)c3ccccc3-4)c2)cc1.c1ccc2c(c1)-c1c(n(-c3cccc4ccccc34)c3ccccc13)-c1ccccc1N2c1ccc2ccccc2n1.

What is the InChIKey of 22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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 SEJQPXVCGOQSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3.C41H27N3.C39H25N3/c1-2-14-32-28-34(25-24-30(32)12-1)33-15-11-16-35(29-33)47-40-21-8-4-17-36(40)44-37-18-5-9-22-41(37)48(42-23-10-6-19-38(42)45(44)47)43-27-26-31-13-3-7-20-39(31)46-43;1-2-13-28(14-3-1)30-16-12-17-31(27-30)43-36-22-9-5-18-32(36)40-33-19-6-10-23-37(33)44(38-24-11-7-20-34(38)41(40)43)39-26-25-29-15-4-8-21-35(29)42-39;1-3-15-28-26(12-1)14-11-23-33(28)42-35-21-9-5-17-30(35)38-29-16-4-8-20-34(29)41(36-22-10-6-18-31(36)39(38)42)37-25-24-27-13-2-7-19-32(27)40-37/h1-29H;1-27H;1-25H.

What are the key properties of 22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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 1709.09 g/mol, XLogP of 33.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-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-naphthalen-1-yl-8-quinolin-2-yl-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-(3-phenylphenyl)-8-quinolin-2-yl-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 160811748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).