10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

C59H38N4S — CID 163504241

About 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (PubChem CID 163504241) has the molecular formula C59H38N4S and a molecular weight of 835.05 g/mol. Its IUPAC name is 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].

Molecular Properties

• Compound Name: 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
• PubChem CID: 163504241
• Molecular Formula: C59H38N4S
• Molecular Weight: 835.05 g/mol
• Exact Mass: 834.28
• IUPAC Name: 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
• SMILES: C1=CCC(c2nc(-c3ccccc3)cc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5S6)c5ccccc5-n5c6ccccc6c6cccc4c65)c3)n2)C=C1
• InChI: InChI=1S/C59H38N4S/c1-3-17-37(18-4-1)49-36-50(61-58(60-49)38-19-5-2-6-20-38)39-21-15-22-40(33-39)62-51-29-11-8-24-42(51)44-34-56-48(35-54(44)62)59(46-27-10-14-32-55(46)64-56)45-26-9-13-31-53(45)63-52-30-12-7-23-41(52)43-25-16-28-47(59)57(43)63/h1-19,21-36,38H,20H2
• InChIKey: CXFZBHFDUYKEPW-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.05
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The IUPAC name of 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (CID 163504241) is 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].

What is the SMILES notation for 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The canonical SMILES for 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is C1=CCC(c2nc(-c3ccccc3)cc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5S6)c5ccccc5-n5c6ccccc6c6cccc4c65)c3)n2)C=C1.

What is the InChIKey of 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

The InChIKey is CXFZBHFDUYKEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4S/c1-3-17-37(18-4-1)49-36-50(61-58(60-49)38-19-5-2-6-20-38)39-21-15-22-40(33-39)62-51-29-11-8-24-42(51)44-34-56-48(35-54(44)62)59(46-27-10-14-32-55(46)64-56)45-26-9-13-31-53(45)63-52-30-12-7-23-41(52)43-25-16-28-47(59)57(43)63/h1-19,21-36,38H,20H2.

What are the key properties of 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?

10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] has a molecular weight of 835.05 g/mol, XLogP of 14.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10'-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is sourced from PubChem (CID 163504241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).