10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene

C145H88N14OS — CID 157378511

About 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene

10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene (PubChem CID 157378511) has the molecular formula C145H88N14OS and a molecular weight of 2074.46 g/mol. Its IUPAC name is 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene.

Molecular Properties

• Compound Name: 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene
• PubChem CID: 157378511
• Molecular Formula: C145H88N14OS
• Molecular Weight: 2074.46 g/mol
• Exact Mass: 2072.70
• IUPAC Name: 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4c4nc6ccccn6c54)n3)cc2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)cc(-c5ccc6sc7ccccc7c6c5)n4)ccc2c2c3nc3ccccn32)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7ccccc7c6c5)n4)ccc2c2c3nc3ccccn32)cc1
• InChI: InChI=1S/C52H33N5.C47H28N4S.C46H27N5O/c1-4-12-34(13-5-1)37-19-23-39(24-20-37)50-54-51(40-25-21-38(22-26-40)35-14-6-2-7-15-35)56-52(55-50)42-28-30-44-46(33-42)45-32-41(36-16-8-3-9-17-36)27-29-43(45)48-49(44)57-31-11-10-18-47(57)53-48;1-3-11-29(12-4-1)31-18-21-35-37(25-31)38-27-33(19-22-36(38)46-45(35)50-44-17-9-10-24-51(44)46)47-48-40(30-13-5-2-6-14-30)28-41(49-47)32-20-23-43-39(26-32)34-15-7-8-16-42(34)52-43;1-3-11-28(12-4-1)30-18-21-34-36(25-30)37-26-31(19-22-35(37)43-42(34)47-41-17-9-10-24-51(41)43)45-48-44(29-13-5-2-6-14-29)49-46(50-45)32-20-23-40-38(27-32)33-15-7-8-16-39(33)52-40/h1-33H;1-28H;1-27H
• InChIKey: BKPGFJJOUOAMGZ-UHFFFAOYSA-N
• XLogP: 37.15
• TPSA: 168.16 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.46
LogP ≤ 5	37.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene?

The IUPAC name of 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene (CID 157378511) is 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene.

What is the SMILES notation for 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene?

The canonical SMILES for 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4c4nc6ccccn6c54)n3)cc2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)cc(-c5ccc6sc7ccccc7c6c5)n4)ccc2c2c3nc3ccccn32)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7ccccc7c6c5)n4)ccc2c2c3nc3ccccn32)cc1.

What is the InChIKey of 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene?

The InChIKey is BKPGFJJOUOAMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5.C47H28N4S.C46H27N5O/c1-4-12-34(13-5-1)37-19-23-39(24-20-37)50-54-51(40-25-21-38(22-26-40)35-14-6-2-7-15-35)56-52(55-50)42-28-30-44-46(33-42)45-32-41(36-16-8-3-9-17-36)27-29-43(45)48-49(44)57-31-11-10-18-47(57)53-48;1-3-11-29(12-4-1)31-18-21-35-37(25-31)38-27-33(19-22-36(38)46-45(35)50-44-17-9-10-24-51(44)46)47-48-40(30-13-5-2-6-14-30)28-41(49-47)32-20-23-43-39(26-32)34-15-7-8-16-42(34)52-43;1-3-11-28(12-4-1)30-18-21-34-36(25-30)37-26-31(19-22-35(37)43-42(34)47-41-17-9-10-24-51(41)43)45-48-44(29-13-5-2-6-14-29)49-46(50-45)32-20-23-40-38(27-32)33-15-7-8-16-39(33)52-40/h1-33H;1-28H;1-27H.

What are the key properties of 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene?

10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene has a molecular weight of 2074.46 g/mol, XLogP of 37.15, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene is sourced from PubChem (CID 157378511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).