2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine

C52H27ClN4OS — CID 137421646

About 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine

2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 137421646) has the molecular formula C52H27ClN4OS and a molecular weight of 791.34 g/mol. Its IUPAC name is 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 137421646
• Molecular Formula: C52H27ClN4OS
• Molecular Weight: 791.34 g/mol
• Exact Mass: 790.16
• IUPAC Name: 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine
• SMILES: Clc1nc(-n2c3ccc(-c4cc5ccc6cccc7c6c5c(c4)n7-c4ccccc4)cc3c3c4c5ccccc5sc4c4ccccc4c32)c2c(n1)oc1ccccc12
• InChI: InChI=1S/C52H27ClN4OS/c53-52-54-50(47-35-16-6-8-19-41(35)58-51(47)55-52)57-38-24-23-29(26-37(38)45-46-36-17-7-9-20-42(36)59-49(46)34-15-5-4-14-33(34)48(45)57)31-25-30-22-21-28-11-10-18-39-43(28)44(30)40(27-31)56(39)32-12-2-1-3-13-32/h1-27H
• InChIKey: CQBSKYADUSVLHE-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 48.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.34
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine (CID 137421646) is 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine is Clc1nc(-n2c3ccc(-c4cc5ccc6cccc7c6c5c(c4)n7-c4ccccc4)cc3c3c4c5ccccc5sc4c4ccccc4c32)c2c(n1)oc1ccccc12.

What is the InChIKey of 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is CQBSKYADUSVLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27ClN4OS/c53-52-54-50(47-35-16-6-8-19-41(35)58-51(47)55-52)57-38-24-23-29(26-37(38)45-46-36-17-7-9-20-42(36)59-49(46)34-15-5-4-14-33(34)48(45)57)31-25-30-22-21-28-11-10-18-39-43(28)44(30)40(27-31)56(39)32-12-2-1-3-13-32/h1-27H.

What are the key properties of 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine?

2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 791.34 g/mol, XLogP of 15.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 137421646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).