2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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

C76H43ClN6O2S2 — CID 160754613

About 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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

2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 160754613) has the molecular formula C76H43ClN6O2S2 and a molecular weight of 1171.81 g/mol. Its IUPAC name is 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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: 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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: 160754613
• Molecular Formula: C76H43ClN6O2S2
• Molecular Weight: 1171.81 g/mol
• Exact Mass: 1170.26
• IUPAC Name: 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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: Clc1nc(-c2ccccc2)c2c(n1)oc1ccccc12.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc3oc4ccccc4c23)cc1.c1ccc2c(c1)[nH]c1c2c2ccccc2c2sc3ccccc3c12
• InChI: InChI=1S/C38H21N3OS.C22H13NS.C16H9ClN2O/c1-2-12-22(13-3-1)34-32-26-17-7-10-20-29(26)42-37(32)40-38(39-34)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)36-33(35(31)41)27-18-8-11-21-30(27)43-36;1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)20-16-10-4-6-12-18(16)24-22(14)20;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16/h1-21H;1-12,23H;1-9H
• InChIKey: RXGPDSBMRBYUFF-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.81
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 160754613) is 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 Clc1nc(-c2ccccc2)c2c(n1)oc1ccccc12.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc3oc4ccccc4c23)cc1.c1ccc2c(c1)[nH]c1c2c2ccccc2c2sc3ccccc3c12.

What is the InChIKey of 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 RXGPDSBMRBYUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3OS.C22H13NS.C16H9ClN2O/c1-2-12-22(13-3-1)34-32-26-17-7-10-20-29(26)42-37(32)40-38(39-34)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)36-33(35(31)41)27-18-8-11-21-30(27)43-36;1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)20-16-10-4-6-12-18(16)24-22(14)20;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16/h1-21H;1-12,23H;1-9H.

What are the key properties of 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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?

2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 1171.81 g/mol, XLogP of 22.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;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 160754613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).