18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene

C124H65Cl3N10S6 — CID 158666868

About 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene

18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene (PubChem CID 158666868) has the molecular formula C124H65Cl3N10S6 and a molecular weight of 1993.71 g/mol. Its IUPAC name is 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene
• PubChem CID: 158666868
• Molecular Formula: C124H65Cl3N10S6
• Molecular Weight: 1993.71 g/mol
• Exact Mass: 1990.28
• IUPAC Name: 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene
• SMILES: Clc1nc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)cc2)c2sc3ccccc3c2n1.Clc1nc(-n2c3cc4ccccc4cc3c3c4c5ccccc5sc4c4ccccc4c32)c2sc3ccccc3c2n1.Clc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4c5ccccc5sc4c4ccccc4c32)c2sc3ccccc3c2n1
• InChI: InChI=1S/C50H27ClN4S2.C38H20ClN3S2.C36H18ClN3S2/c51-50-52-45-35-18-8-11-21-42(35)57-48(45)49(53-50)55-40-25-23-29(28-22-24-39-36(26-28)31-14-6-9-19-38(31)54(39)30-12-2-1-3-13-30)27-37(40)43-44-34-17-7-10-20-41(34)56-47(44)33-16-5-4-15-32(33)46(43)55;39-38-40-33(37-34(41-38)27-13-5-8-16-30(27)44-37)21-17-19-22(20-18-21)42-28-14-6-3-11-25(28)31-32-26-12-4-7-15-29(26)43-36(32)24-10-2-1-9-23(24)35(31)42;37-36-38-31-24-14-6-8-16-28(24)42-34(31)35(39-36)40-26-18-20-10-2-1-9-19(20)17-25(26)29-30-23-13-5-7-15-27(23)41-33(30)22-12-4-3-11-21(22)32(29)40/h1-27H;1-20H;1-18H
• InChIKey: IDLUETJQESMDTO-UHFFFAOYSA-N
• XLogP: 37.93
• TPSA: 97.06 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.71
LogP ≤ 5	37.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene?

The IUPAC name of 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene (CID 158666868) is 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene.

What is the SMILES notation for 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene?

The canonical SMILES for 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene is Clc1nc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)cc2)c2sc3ccccc3c2n1.Clc1nc(-n2c3cc4ccccc4cc3c3c4c5ccccc5sc4c4ccccc4c32)c2sc3ccccc3c2n1.Clc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4c5ccccc5sc4c4ccccc4c32)c2sc3ccccc3c2n1.

What is the InChIKey of 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene?

The InChIKey is IDLUETJQESMDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27ClN4S2.C38H20ClN3S2.C36H18ClN3S2/c51-50-52-45-35-18-8-11-21-42(35)57-48(45)49(53-50)55-40-25-23-29(28-22-24-39-36(26-28)31-14-6-9-19-38(31)54(39)30-12-2-1-3-13-30)27-37(40)43-44-34-17-7-10-20-41(34)56-47(44)33-16-5-4-15-32(33)46(43)55;39-38-40-33(37-34(41-38)27-13-5-8-16-30(27)44-37)21-17-19-22(20-18-21)42-28-14-6-3-11-25(28)31-32-26-12-4-7-15-29(26)43-36(32)24-10-2-1-9-23(24)35(31)42;37-36-38-31-24-14-6-8-16-28(24)42-34(31)35(39-36)40-26-18-20-10-2-1-9-19(20)17-25(26)29-30-23-13-5-7-15-27(23)41-33(30)22-12-4-3-11-21(22)32(29)40/h1-27H;1-20H;1-18H.

What are the key properties of 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene?

18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene has a molecular weight of 1993.71 g/mol, XLogP of 37.93, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene is sourced from PubChem (CID 158666868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).