10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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]

C58H35N5S — CID 134351698

About 10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 134351698) has the molecular formula C58H35N5S and a molecular weight of 834.02 g/mol. Its IUPAC name is 10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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: 134351698
• Molecular Formula: C58H35N5S
• Molecular Weight: 834.02 g/mol
• Exact Mass: 833.26
• IUPAC Name: 10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5S6)c5ccccc5-n5c6ccccc6c6cccc4c65)n3)cc2)cc1
• InChI: InChI=1S/C58H35N5S/c1-3-16-36(17-4-1)37-30-32-39(33-31-37)56-59-55(38-18-5-2-6-19-38)60-57(61-56)63-49-27-12-8-21-41(49)43-34-53-47(35-51(43)63)58(45-24-10-14-29-52(45)64-53)44-23-9-13-28-50(44)62-48-26-11-7-20-40(48)42-22-15-25-46(58)54(42)62/h1-35H
• InChIKey: HRINXRYPLISKKI-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.02
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 134351698) is 10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5S6)c5ccccc5-n5c6ccccc6c6cccc4c65)n3)cc2)cc1.

What is the InChIKey of 10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 HRINXRYPLISKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5S/c1-3-16-36(17-4-1)37-30-32-39(33-31-37)56-59-55(38-18-5-2-6-19-38)60-57(61-56)63-49-27-12-8-21-41(49)43-34-53-47(35-51(43)63)58(45-24-10-14-29-52(45)64-53)44-23-9-13-28-50(44)62-48-26-11-7-20-40(48)42-22-15-25-46(58)54(42)62/h1-35H.

What are the key properties of 10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 834.02 g/mol, XLogP of 14.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 134351698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).