2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

C60H40N4O — CID 134571501

About 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (PubChem CID 134571501) has the molecular formula C60H40N4O and a molecular weight of 833.01 g/mol. Its IUPAC name is 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• PubChem CID: 134571501
• Molecular Formula: C60H40N4O
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.32
• IUPAC Name: 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n3)cc21
• InChI: InChI=1S/C60H40N4O/c1-59(2)48-22-10-8-21-45(48)47-34-53-55(35-51(47)59)65-54-25-13-12-24-50(54)60(53)49-23-11-9-20-44(49)42-18-6-7-19-43(42)46-31-30-40(33-52(46)60)58-63-56(38-15-4-3-5-16-38)62-57(64-58)39-28-26-37(27-29-39)41-17-14-32-61-36-41/h3-36H,1-2H3
• InChIKey: GFWJTHGXWCOVCB-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (CID 134571501) is 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n3)cc21.

What is the InChIKey of 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The InChIKey is GFWJTHGXWCOVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N4O/c1-59(2)48-22-10-8-21-45(48)47-34-53-55(35-51(47)59)65-54-25-13-12-24-50(54)60(53)49-23-11-9-20-44(49)42-18-6-7-19-43(42)46-31-30-40(33-52(46)60)58-63-56(38-15-4-3-5-16-38)62-57(64-58)39-28-26-37(27-29-39)41-17-14-32-61-36-41/h3-36H,1-2H3.

What are the key properties of 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine has a molecular weight of 833.01 g/mol, XLogP of 14.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 134571501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).