24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C135H80N12S3 — CID 159607785

About 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 159607785) has the molecular formula C135H80N12S3 and a molecular weight of 1971.44 g/mol. Its IUPAC name is 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 159607785
• Molecular Formula: C135H80N12S3
• Molecular Weight: 1971.44 g/mol
• Exact Mass: 1969.61
• IUPAC Name: 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)cc3)nc3cccnc23)c([2H])c1[2H].c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4cccnc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4cccnc34)c2)cc1
• InChI: InChI=1S/2C47H28N4S.C41H24N4S/c1-2-12-29(13-3-1)31-14-10-15-32(28-31)43-44-38(20-11-27-48-44)49-47(50-43)30-23-25-33(26-24-30)51-39-21-8-6-18-36(39)41-34-16-4-5-17-35(34)46-42(45(41)51)37-19-7-9-22-40(37)52-46;1-2-11-29(12-3-1)30-20-22-31(23-21-30)43-44-38(17-10-28-48-44)49-47(50-43)32-24-26-33(27-25-32)51-39-18-8-6-15-36(39)41-34-13-4-5-14-35(34)46-42(45(41)51)37-16-7-9-19-40(37)52-46;1-2-11-25(12-3-1)37-38-32(17-10-24-42-38)43-41(44-37)26-20-22-27(23-21-26)45-33-18-8-6-15-30(33)35-28-13-4-5-14-29(28)40-36(39(35)45)31-16-7-9-19-34(31)46-40/h2*1-28H;1-24H/i;;1D,2D,3D,11D,12D
• InChIKey: MMHLOQYQJORWJQ-OCFFOATRSA-N
• XLogP: 36.26
• TPSA: 130.80 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.44
LogP ≤ 5	36.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 159607785) is 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)cc3)nc3cccnc23)c([2H])c1[2H].c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4cccnc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4cccnc34)c2)cc1.

What is the InChIKey of 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The InChIKey is MMHLOQYQJORWJQ-OCFFOATRSA-N. The full InChI is InChI=1S/2C47H28N4S.C41H24N4S/c1-2-12-29(13-3-1)31-14-10-15-32(28-31)43-44-38(20-11-27-48-44)49-47(50-43)30-23-25-33(26-24-30)51-39-21-8-6-18-36(39)41-34-16-4-5-17-35(34)46-42(45(41)51)37-19-7-9-22-40(37)52-46;1-2-11-29(12-3-1)30-20-22-31(23-21-30)43-44-38(17-10-28-48-44)49-47(50-43)32-24-26-33(27-25-32)51-39-18-8-6-15-36(39)41-34-13-4-5-14-35(34)46-42(45(41)51)37-16-7-9-19-40(37)52-46;1-2-11-25(12-3-1)37-38-32(17-10-24-42-38)43-41(44-37)26-20-22-27(23-21-26)45-33-18-8-6-15-30(33)35-28-13-4-5-14-29(28)40-36(39(35)45)31-16-7-9-19-34(31)46-40/h2*1-28H;1-24H/i;;1D,2D,3D,11D,12D.

What are the key properties of 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 1971.44 g/mol, XLogP of 36.26, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(3-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-[4-(4-phenylphenyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 159607785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).