2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C100H59ClN6S4 — CID 159201338

About 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 159201338) has the molecular formula C100H59ClN6S4 and a molecular weight of 1508.34 g/mol. Its IUPAC name is 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• PubChem CID: 159201338
• Molecular Formula: C100H59ClN6S4
• Molecular Weight: 1508.34 g/mol
• Exact Mass: 1506.34
• IUPAC Name: 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• SMILES: Clc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2sc3ccccc3c2n1.c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4c3sc3ccccc34)c2)cc1.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ccccc3c21
• InChI: InChI=1S/C50H29N3S2.C28H17ClN2S.C22H13NS/c1-3-15-30(16-4-1)32-27-33(31-17-5-2-6-18-31)29-34(28-32)45-49-46(39-23-11-14-26-42(39)55-49)52-50(51-45)53-40-24-12-9-21-37(40)43-35-19-7-8-20-36(35)44-38-22-10-13-25-41(38)54-48(44)47(43)53;29-28-30-25(27-26(31-28)23-13-7-8-14-24(23)32-27)22-16-20(18-9-3-1-4-10-18)15-21(17-22)19-11-5-2-6-12-19;1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)22-20(14)16-10-4-6-12-18(16)24-22/h1-29H;1-17H;1-12,23H
• InChIKey: KPIGXWQNSQEMFF-UHFFFAOYSA-N
• XLogP: 29.80
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1508.34
LogP ≤ 5	29.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The IUPAC name of 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 159201338) is 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The canonical SMILES for 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is Clc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2sc3ccccc3c2n1.c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4c3sc3ccccc34)c2)cc1.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ccccc3c21.

What is the InChIKey of 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The InChIKey is KPIGXWQNSQEMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S2.C28H17ClN2S.C22H13NS/c1-3-15-30(16-4-1)32-27-33(31-17-5-2-6-18-31)29-34(28-32)45-49-46(39-23-11-14-26-42(39)55-49)52-50(51-45)53-40-24-12-9-21-37(40)43-35-19-7-8-20-36(35)44-38-22-10-13-25-41(38)54-48(44)47(43)53;29-28-30-25(27-26(31-28)23-13-7-8-14-24(23)32-27)22-16-20(18-9-3-1-4-10-18)15-21(17-22)19-11-5-2-6-12-19;1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)22-20(14)16-10-4-6-12-18(16)24-22/h1-29H;1-17H;1-12,23H.

What are the key properties of 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 1508.34 g/mol, XLogP of 29.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 159201338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).