24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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

C138H83N9S3 — CID 158339801

About 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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 158339801) has the molecular formula C138H83N9S3 and a molecular weight of 1968.48 g/mol. Its IUPAC name is 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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: 158339801
• Molecular Formula: C138H83N9S3
• Molecular Weight: 1968.48 g/mol
• Exact Mass: 1966.62
• IUPAC Name: 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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)nc3ccccc23)c([2H])c1[2H].c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4ccccc34)c2)cc1
• InChI: InChI=1S/2C48H29N3S.C42H25N3S/c1-2-13-30(14-3-1)32-15-12-16-33(29-32)45-37-19-6-9-22-40(37)49-48(50-45)31-25-27-34(28-26-31)51-41-23-10-7-20-38(41)43-35-17-4-5-18-36(35)47-44(46(43)51)39-21-8-11-24-42(39)52-47;1-2-12-30(13-3-1)31-22-24-32(25-23-31)45-37-16-6-9-19-40(37)49-48(50-45)33-26-28-34(29-27-33)51-41-20-10-7-17-38(41)43-35-14-4-5-15-36(35)47-44(46(43)51)39-18-8-11-21-42(39)52-47;1-2-12-26(13-3-1)39-31-16-6-9-19-34(31)43-42(44-39)27-22-24-28(25-23-27)45-35-20-10-7-17-32(35)37-29-14-4-5-15-30(29)41-38(40(37)45)33-18-8-11-21-36(33)46-41/h2*1-29H;1-25H/i;;1D,2D,3D,12D,13D
• InChIKey: GRAFBYZRNWYPOR-TZKJCLTKSA-N
• XLogP: 38.08
• TPSA: 92.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.48
LogP ≤ 5	38.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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 158339801) is 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)nc3ccccc23)c([2H])c1[2H].c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)nc4ccccc34)c2)cc1.

What is the InChIKey of 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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 GRAFBYZRNWYPOR-TZKJCLTKSA-N. The full InChI is InChI=1S/2C48H29N3S.C42H25N3S/c1-2-13-30(14-3-1)32-15-12-16-33(29-32)45-37-19-6-9-22-40(37)49-48(50-45)31-25-27-34(28-26-31)51-41-23-10-7-20-38(41)43-35-17-4-5-18-36(35)47-44(46(43)51)39-21-8-11-24-42(39)52-47;1-2-12-30(13-3-1)31-22-24-32(25-23-31)45-37-16-6-9-19-40(37)49-48(50-45)33-26-28-34(29-27-33)51-41-20-10-7-17-38(41)43-35-14-4-5-15-36(35)47-44(46(43)51)39-18-8-11-21-42(39)52-47;1-2-12-26(13-3-1)39-31-16-6-9-19-34(31)43-42(44-39)27-22-24-28(25-23-27)45-35-20-10-7-17-32(35)37-29-14-4-5-15-30(29)41-38(40(37)45)33-18-8-11-21-36(33)46-41/h2*1-29H;1-25H/i;;1D,2D,3D,12D,13D.

What are the key properties of 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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)quinazolin-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 1968.48 g/mol, XLogP of 38.08, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-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)quinazolin-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)quinazolin-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 158339801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).