12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C187H112N12O3 — CID 164980571

About 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 164980571) has the molecular formula C187H112N12O3 and a molecular weight of 2575.03 g/mol. Its IUPAC name is 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 164980571
• Molecular Formula: C187H112N12O3
• Molecular Weight: 2575.03 g/mol
• Exact Mass: 2572.90
• IUPAC Name: 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)ccc5oc6c7ccccc7ccc6c45)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4c(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)ccc5oc6cc7ccccc7cc6c45)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4c(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)ccc5oc6cc7ccccc7cc6c45)n3)c2)cc1
• InChI: InChI=1S/2C63H38N4O.C61H36N4O/c1-3-15-39(16-4-1)42-24-13-26-48(33-42)61-64-62(49-27-14-25-43(34-49)40-17-5-2-6-18-40)66-63(65-61)60-54(31-32-56-59(60)52-36-45-21-8-10-23-47(45)38-57(52)68-56)67-53-30-29-41-19-11-12-28-50(41)58(53)51-35-44-20-7-9-22-46(44)37-55(51)67;1-3-14-39(15-4-1)41-26-28-43(29-27-41)61-64-62(49-24-13-23-44(34-49)40-16-5-2-6-17-40)66-63(65-61)59-54(32-33-57-58(59)51-31-30-42-18-11-12-25-50(42)60(51)68-57)67-55-37-47-21-9-7-19-45(47)35-52(55)53-36-46-20-8-10-22-48(46)38-56(53)67;1-2-13-37(14-3-1)41-22-12-23-46(31-41)59-62-60(47-26-25-38-15-4-5-17-40(38)32-47)64-61(63-59)57-52(29-30-54-56(57)51-34-43-19-7-9-21-45(43)36-55(51)66-54)65-53-35-44-20-8-6-18-42(44)33-50(53)49-28-27-39-16-10-11-24-48(39)58(49)65/h2*1-38H;1-36H
• InChIKey: FKPSIQXJQVMGOR-UHFFFAOYSA-N
• XLogP: 49.47
• TPSA: 170.22 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2575.03
LogP ≤ 5	49.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 164980571) is 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)ccc5oc6c7ccccc7ccc6c45)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4c(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)ccc5oc6cc7ccccc7cc6c45)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4c(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)ccc5oc6cc7ccccc7cc6c45)n3)c2)cc1.

What is the InChIKey of 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is FKPSIQXJQVMGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C63H38N4O.C61H36N4O/c1-3-15-39(16-4-1)42-24-13-26-48(33-42)61-64-62(49-27-14-25-43(34-49)40-17-5-2-6-18-40)66-63(65-61)60-54(31-32-56-59(60)52-36-45-21-8-10-23-47(45)38-57(52)68-56)67-53-30-29-41-19-11-12-28-50(41)58(53)51-35-44-20-7-9-22-46(44)37-55(51)67;1-3-14-39(15-4-1)41-26-28-43(29-27-41)61-64-62(49-24-13-23-44(34-49)40-16-5-2-6-17-40)66-63(65-61)59-54(32-33-57-58(59)51-31-30-42-18-11-12-25-50(42)60(51)68-57)67-55-37-47-21-9-7-19-45(47)35-52(55)53-36-46-20-8-10-22-48(46)38-56(53)67;1-2-13-37(14-3-1)41-22-12-23-46(31-41)59-62-60(47-26-25-38-15-4-5-17-40(38)32-47)64-61(63-59)57-52(29-30-54-56(57)51-34-43-19-7-9-21-45(43)36-55(51)66-54)65-53-35-44-20-8-6-18-42(44)33-50(53)49-28-27-39-16-10-11-24-48(39)58(49)65/h2*1-38H;1-36H.

What are the key properties of 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 2575.03 g/mol, XLogP of 49.47, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[1-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene;12-[7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 164980571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).