3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole

C105H67N9 — CID 164957440

About 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole

3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole (PubChem CID 164957440) has the molecular formula C105H67N9 and a molecular weight of 1454.75 g/mol. Its IUPAC name is 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole.

Molecular Properties

• Compound Name: 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole
• PubChem CID: 164957440
• Molecular Formula: C105H67N9
• Molecular Weight: 1454.75 g/mol
• Exact Mass: 1453.55
• IUPAC Name: 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole
• SMILES: N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)n2)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)cc1
• InChI: InChI=1S/C53H33N5.C52H34N4/c54-34-35-16-14-19-37(32-35)51-55-50(36-17-4-1-5-18-36)56-52(57-51)38-20-15-25-41(33-38)58-46-29-13-11-27-43(46)49-47(58)31-30-45-48(49)42-26-10-12-28-44(42)53(45,39-21-6-2-7-22-39)40-23-8-3-9-24-40;1-5-17-35(18-6-1)49-53-50(36-19-7-2-8-20-36)55-51(54-49)37-29-31-40(32-30-37)56-46-28-16-14-26-42(46)44-34-33-43-41-25-13-15-27-45(41)52(47(43)48(44)56,38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-33H;1-34H
• InChIKey: BJCTUXKMZJHYJP-UHFFFAOYSA-N
• XLogP: 24.54
• TPSA: 110.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1454.75
LogP ≤ 5	24.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole?

The IUPAC name of 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole (CID 164957440) is 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole.

What is the SMILES notation for 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole?

The canonical SMILES for 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole is N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)n2)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)cc1.

What is the InChIKey of 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole?

The InChIKey is BJCTUXKMZJHYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5.C52H34N4/c54-34-35-16-14-19-37(32-35)51-55-50(36-17-4-1-5-18-36)56-52(57-51)38-20-15-25-41(33-38)58-46-29-13-11-27-43(46)49-47(58)31-30-45-48(49)42-26-10-12-28-44(42)53(45,39-21-6-2-7-22-39)40-23-8-3-9-24-40;1-5-17-35(18-6-1)49-53-50(36-19-7-2-8-20-36)55-51(54-49)37-29-31-40(32-30-37)56-46-28-16-14-26-42(46)44-34-33-43-41-25-13-15-27-45(41)52(47(43)48(44)56,38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-33H;1-34H.

What are the key properties of 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole?

3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole has a molecular weight of 1454.75 g/mol, XLogP of 24.54, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-diphenylindeno[2,1-a]carbazole is sourced from PubChem (CID 164957440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).