11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide

C58H35N3O3S — CID 134571616

About 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide

11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide (PubChem CID 134571616) has the molecular formula C58H35N3O3S and a molecular weight of 854.00 g/mol. Its IUPAC name is 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide.

Molecular Properties

• Compound Name: 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide
• PubChem CID: 134571616
• Molecular Formula: C58H35N3O3S
• Molecular Weight: 854.00 g/mol
• Exact Mass: 853.24
• IUPAC Name: 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide
• SMILES: O=S1(=O)c2ccccc2C2(c3ccccc3-c3ccccc3-c3ccc(-c4cc(-c5ccc(-c6cccnc6)cc5)nc(-c5ccccc5)n4)cc32)c2cc3oc4ccccc4c3cc21
• InChI: InChI=1S/C58H35N3O3S/c62-65(63)55-23-11-9-21-48(55)58(50-33-54-46(32-56(50)65)45-19-7-10-22-53(45)64-54)47-20-8-6-18-43(47)41-16-4-5-17-42(41)44-29-28-39(31-49(44)58)52-34-51(60-57(61-52)38-13-2-1-3-14-38)37-26-24-36(25-27-37)40-15-12-30-59-35-40/h1-35H
• InChIKey: DGLBTWWYEZNZBS-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 85.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.00
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide?

The IUPAC name of 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide (CID 134571616) is 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide.

What is the SMILES notation for 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide?

The canonical SMILES for 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide is O=S1(=O)c2ccccc2C2(c3ccccc3-c3ccccc3-c3ccc(-c4cc(-c5ccc(-c6cccnc6)cc5)nc(-c5ccccc5)n4)cc32)c2cc3oc4ccccc4c3cc21.

What is the InChIKey of 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide?

The InChIKey is DGLBTWWYEZNZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3O3S/c62-65(63)55-23-11-9-21-48(55)58(50-33-54-46(32-56(50)65)45-19-7-10-22-53(45)64-54)47-20-8-6-18-43(47)41-16-4-5-17-42(41)44-29-28-39(31-49(44)58)52-34-51(60-57(61-52)38-13-2-1-3-14-38)37-26-24-36(25-27-37)40-15-12-30-59-35-40/h1-35H.

What are the key properties of 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide?

11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide has a molecular weight of 854.00 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11'-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[10-oxa-21λ6-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 21,21-dioxide is sourced from PubChem (CID 134571616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).