22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene

C162H107N11O2S — CID 157175703

IUPAC22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c(n(-c3ccc(-c4ccccn4)cc3-c3ccccn3)c3ccccc23)-c2ccccc21.c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4c(c5ccccc53)-c3ccccc3Oc3ccccc3-4)c2)cc1.c1ccc(-c2cc3ccccc3c(-c3cccc4c3Oc3ccccc3-c3c-4c4ccccc4n3-c3ccccn3)n2)cc1.c1ccc(-c2cccc3c2Sc2ccccc2-c2c-3c3ccccc3n2-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C48H31N3O.C40H25N3O.C39H29N3.C35H22N2S/c1-4-16-32(17-5-1)35-28-36(42-31-41(33-18-6-2-7-19-33)49-48(50-42)34-20-8-3-9-21-34)30-37(29-35)51-43-25-13-10-22-38(43)46-39-23-11-14-26-44(39)52-45-27-15-12-24-40(45)47(46)51;1-2-13-26(14-3-1)33-25-27-15-4-5-16-28(27)38(42-33)32-20-12-19-31-37-29-17-6-8-21-34(29)43(36-23-10-11-24-41-36)39(37)30-18-7-9-22-35(30)44-40(31)32;1-39(2)31-16-6-3-13-27(31)37-29-15-5-8-20-35(29)42(38(37)28-14-4-7-17-32(28)39)36-22-21-26(33-18-9-11-23-40-33)25-30(36)34-19-10-12-24-41-34;1-2-11-23(12-3-1)26-17-10-18-29-33-27-15-6-8-19-30(27)37(32-21-24-13-4-5-14-25(24)22-36-32)34(33)28-16-7-9-20-31(28)38-35(26)29/h1-31H;1-25H;3-25H,1-2H3;1-22H
InChIKeyANZAATLIYQIJRA-UHFFFAOYSA-N
MW2271.78 g/mol
LogP42.25
Rot. Bonds13

About 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene

22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene (PubChem CID 157175703) has the molecular formula C162H107N11O2S and a molecular weight of 2271.78 g/mol. Its IUPAC name is 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene.

Molecular Properties

Compound Name22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
PubChem CID157175703
Molecular FormulaC162H107N11O2S
Molecular Weight2271.78 g/mol
Exact Mass2269.83
IUPAC Name22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c(n(-c3ccc(-c4ccccn4)cc3-c3ccccn3)c3ccccc23)-c2ccccc21.c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4c(c5ccccc53)-c3ccccc3Oc3ccccc3-4)c2)cc1.c1ccc(-c2cc3ccccc3c(-c3cccc4c3Oc3ccccc3-c3c-4c4ccccc4n3-c3ccccn3)n2)cc1.c1ccc(-c2cccc3c2Sc2ccccc2-c2c-3c3ccccc3n2-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C48H31N3O.C40H25N3O.C39H29N3.C35H22N2S/c1-4-16-32(17-5-1)35-28-36(42-31-41(33-18-6-2-7-19-33)49-48(50-42)34-20-8-3-9-21-34)30-37(29-35)51-43-25-13-10-22-38(43)46-39-23-11-14-26-44(39)52-45-27-15-12-24-40(45)47(46)51;1-2-13-26(14-3-1)33-25-27-15-4-5-16-28(27)38(42-33)32-20-12-19-31-37-29-17-6-8-21-34(29)43(36-23-10-11-24-41-36)39(37)30-18-7-9-22-35(30)44-40(31)32;1-39(2)31-16-6-3-13-27(31)37-29-15-5-8-20-35(29)42(38(37)28-14-4-7-17-32(28)39)36-22-21-26(33-18-9-11-23-40-33)25-30(36)34-19-10-12-24-41-34;1-2-11-23(12-3-1)26-17-10-18-29-33-27-15-6-8-19-30(27)37(32-21-24-13-4-5-14-25(24)22-36-32)34(33)28-16-7-9-20-31(28)38-35(26)29/h1-31H;1-25H;3-25H,1-2H3;1-22H
InChIKeyANZAATLIYQIJRA-UHFFFAOYSA-N
XLogP42.25
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002271.78
LogP ≤ 542.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene (CID 157175703) is 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene.
What is the SMILES notation for 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The canonical SMILES for 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene is CC1(C)c2ccccc2-c2c(n(-c3ccc(-c4ccccn4)cc3-c3ccccn3)c3ccccc23)-c2ccccc21.c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4c(c5ccccc53)-c3ccccc3Oc3ccccc3-4)c2)cc1.c1ccc(-c2cc3ccccc3c(-c3cccc4c3Oc3ccccc3-c3c-4c4ccccc4n3-c3ccccn3)n2)cc1.c1ccc(-c2cccc3c2Sc2ccccc2-c2c-3c3ccccc3n2-c2cc3ccccc3cn2)cc1.
What is the InChIKey of 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The InChIKey is ANZAATLIYQIJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O.C40H25N3O.C39H29N3.C35H22N2S/c1-4-16-32(17-5-1)35-28-36(42-31-41(33-18-6-2-7-19-33)49-48(50-42)34-20-8-3-9-21-34)30-37(29-35)51-43-25-13-10-22-38(43)46-39-23-11-14-26-44(39)52-45-27-15-12-24-40(45)47(46)51;1-2-13-26(14-3-1)33-25-27-15-4-5-16-28(27)38(42-33)32-20-12-19-31-37-29-17-6-8-21-34(29)43(36-23-10-11-24-41-36)39(37)30-18-7-9-22-35(30)44-40(31)32;1-39(2)31-16-6-3-13-27(31)37-29-15-5-8-20-35(29)42(38(37)28-14-4-7-17-32(28)39)36-22-21-26(33-18-9-11-23-40-33)25-30(36)34-19-10-12-24-41-34;1-2-11-23(12-3-1)26-17-10-18-29-33-27-15-6-8-19-30(27)37(32-21-24-13-4-5-14-25(24)22-36-32)34(33)28-16-7-9-20-31(28)38-35(26)29/h1-31H;1-25H;3-25H,1-2H3;1-22H.
What are the key properties of 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene has a molecular weight of 2271.78 g/mol, XLogP of 42.25, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene is sourced from PubChem (CID 157175703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).