14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine

C94H50Cl4N8O4S2 — CID 157065011

About 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine

14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 157065011) has the molecular formula C94H50Cl4N8O4S2 and a molecular weight of 1561.43 g/mol. Its IUPAC name is 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 157065011
• Molecular Formula: C94H50Cl4N8O4S2
• Molecular Weight: 1561.43 g/mol
• Exact Mass: 1558.22
• IUPAC Name: 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: Clc1nc(-c2ccc3ccccc3c2)c2c(n1)oc1c3ccccc3ccc12.Clc1nc(-c2ccc3ccccc3c2)c2c(n1)oc1ccc3ccccc3c12.Clc1nc(-c2cccc3c2Sc2ccccc2S3)c2c(n1)oc1ccccc12.Clc1nc(-c2ccccc2)c2c(n1)oc1c3ccccc3c3ccccc3c12
• InChI: InChI=1S/3C24H13ClN2O.C22H11ClN2OS2/c25-24-26-21(17-10-9-14-5-1-2-7-16(14)13-17)20-19-12-11-15-6-3-4-8-18(15)22(19)28-23(20)27-24;25-24-26-22(17-10-9-14-5-1-2-7-16(14)13-17)21-20-18-8-4-3-6-15(18)11-12-19(20)28-23(21)27-24;25-24-26-21(14-8-2-1-3-9-14)20-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)22(19)28-23(20)27-24;23-22-24-19(18-12-6-1-2-8-14(12)26-21(18)25-22)13-7-5-11-17-20(13)28-16-10-4-3-9-15(16)27-17/h3*1-13H;1-11H
• InChIKey: ABTUHJONXZDWGE-UHFFFAOYSA-N
• XLogP: 28.32
• TPSA: 155.68 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.43
LogP ≤ 5	28.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine (CID 157065011) is 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine is Clc1nc(-c2ccc3ccccc3c2)c2c(n1)oc1c3ccccc3ccc12.Clc1nc(-c2ccc3ccccc3c2)c2c(n1)oc1ccc3ccccc3c12.Clc1nc(-c2cccc3c2Sc2ccccc2S3)c2c(n1)oc1ccccc12.Clc1nc(-c2ccccc2)c2c(n1)oc1c3ccccc3c3ccccc3c12.

What is the InChIKey of 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is ABTUHJONXZDWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H13ClN2O.C22H11ClN2OS2/c25-24-26-21(17-10-9-14-5-1-2-7-16(14)13-17)20-19-12-11-15-6-3-4-8-18(15)22(19)28-23(20)27-24;25-24-26-22(17-10-9-14-5-1-2-7-16(14)13-17)21-20-18-8-4-3-6-15(18)11-12-19(20)28-23(21)27-24;25-24-26-21(14-8-2-1-3-9-14)20-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)22(19)28-23(20)27-24;23-22-24-19(18-12-6-1-2-8-14(12)26-21(18)25-22)13-7-5-11-17-20(13)28-16-10-4-3-9-15(16)27-17/h3*1-13H;1-11H.

What are the key properties of 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine?

14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 1561.43 g/mol, XLogP of 28.32, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-chloro-16-naphthalen-2-yl-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-16-phenyl-21-oxa-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;2-chloro-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 157065011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).