5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C62H39N5S — CID 153459825

About 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 153459825) has the molecular formula C62H39N5S and a molecular weight of 886.10 g/mol. Its IUPAC name is 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 153459825
• Molecular Formula: C62H39N5S
• Molecular Weight: 886.10 g/mol
• Exact Mass: 885.29
• IUPAC Name: 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3ccc4sc5ccc6c(c7ccccc7n6-c6ccccc6)c5c4c3)n2)cc1
• InChI: InChI=1S/C62H39N5S/c1-6-18-40(19-7-1)48-32-30-44(36-50(48)41-20-8-2-9-21-41)46-38-52(62-65-60(42-22-10-3-11-23-42)64-61(66-62)43-24-12-4-13-25-43)59(63-39-46)45-31-34-55-51(37-45)58-56(68-55)35-33-54-57(58)49-28-16-17-29-53(49)67(54)47-26-14-5-15-27-47/h1-39H
• InChIKey: CPSQXJSCNCZXGF-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.10
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 153459825) is 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3ccc4sc5ccc6c(c7ccccc7n6-c6ccccc6)c5c4c3)n2)cc1.

What is the InChIKey of 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is CPSQXJSCNCZXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5S/c1-6-18-40(19-7-1)48-32-30-44(36-50(48)41-20-8-2-9-21-41)46-38-52(62-65-60(42-22-10-3-11-23-42)64-61(66-62)43-24-12-4-13-25-43)59(63-39-46)45-31-34-55-51(37-45)58-56(68-55)35-33-54-57(58)49-28-16-17-29-53(49)67(54)47-26-14-5-15-27-47/h1-39H.

What are the key properties of 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 886.10 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 153459825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).