12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene

C168H112N18 — CID 158703517

About 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene

12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene (PubChem CID 158703517) has the molecular formula C168H112N18 and a molecular weight of 2382.87 g/mol. Its IUPAC name is 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
• PubChem CID: 158703517
• Molecular Formula: C168H112N18
• Molecular Weight: 2382.87 g/mol
• Exact Mass: 2380.93
• IUPAC Name: 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
• SMILES: C1=CCCC(n2c3cc4c(cc3c3ccc5ccccc5c32)N(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)C2C=CC=CC42)=C1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c7cnccc7n(-c7ccccc7)c6cc54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(C3c4ccccc4-c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
• InChI: InChI=1S/C44H28N6.C44H32N4.2C40H26N4/c1-4-13-29(14-5-1)42-46-43(30-15-6-2-7-16-30)48-44(47-42)31-17-12-20-33(25-31)50-38-22-11-10-21-34(38)35-26-36-37-28-45-24-23-39(37)49(41(36)27-40(35)50)32-18-8-3-9-19-32;1-4-15-30(16-5-1)38-28-42(46-44(45-38)31-17-6-2-7-18-31)48-39-23-13-12-22-34(39)36-26-40-37(27-41(36)48)35-25-24-29-14-10-11-21-33(29)43(35)47(40)32-19-8-3-9-20-32;1-4-14-27(15-5-1)34-26-35(28-16-6-2-7-17-28)42-40(41-34)44-37-23-13-11-21-31(37)33-25-24-32-30-20-10-12-22-36(30)43(38(32)39(33)44)29-18-8-3-9-19-29;1-4-14-26(15-5-1)38-41-39(27-16-6-2-7-17-27)43-40(42-38)36-31-22-11-10-20-29(31)32-24-25-33-30-21-12-13-23-34(30)44(37(33)35(32)36)28-18-8-3-9-19-28/h1-28H;1-8,10-19,21-28,34,39H,9,20H2;1-26H;1-25,36H
• InChIKey: IHVKAAUDDQAJAF-UHFFFAOYSA-N
• XLogP: 40.92
• TPSA: 174.61 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.87
LogP ≤ 5	40.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?

The IUPAC name of 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene (CID 158703517) is 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene.

What is the SMILES notation for 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?

The canonical SMILES for 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene is C1=CCCC(n2c3cc4c(cc3c3ccc5ccccc5c32)N(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)C2C=CC=CC42)=C1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c7cnccc7n(-c7ccccc7)c6cc54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(C3c4ccccc4-c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.

What is the InChIKey of 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?

The InChIKey is IHVKAAUDDQAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6.C44H32N4.2C40H26N4/c1-4-13-29(14-5-1)42-46-43(30-15-6-2-7-16-30)48-44(47-42)31-17-12-20-33(25-31)50-38-22-11-10-21-34(38)35-26-36-37-28-45-24-23-39(37)49(41(36)27-40(35)50)32-18-8-3-9-19-32;1-4-15-30(16-5-1)38-28-42(46-44(45-38)31-17-6-2-7-18-31)48-39-23-13-12-22-34(39)36-26-40-37(27-41(36)48)35-25-24-29-14-10-11-21-33(29)43(35)47(40)32-19-8-3-9-20-32;1-4-14-27(15-5-1)34-26-35(28-16-6-2-7-17-28)42-40(41-34)44-37-23-13-11-21-31(37)33-25-24-32-30-20-10-12-22-36(30)43(38(32)39(33)44)29-18-8-3-9-19-29;1-4-14-26(15-5-1)38-41-39(27-16-6-2-7-17-27)43-40(42-38)36-31-22-11-10-20-29(31)32-24-25-33-30-21-12-13-23-34(30)44(37(33)35(32)36)28-18-8-3-9-19-28/h1-28H;1-8,10-19,21-28,34,39H,9,20H2;1-26H;1-25,36H.

What are the key properties of 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?

12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene has a molecular weight of 2382.87 g/mol, XLogP of 40.92, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-cyclohexa-1,3-dien-1-yl-22-(2,6-diphenylpyrimidin-4-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene;12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-12H-indeno[2,1-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-6,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene is sourced from PubChem (CID 158703517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).