12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

C153H95N17O2 — CID 161106573

About 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (PubChem CID 161106573) has the molecular formula C153H95N17O2 and a molecular weight of 2203.56 g/mol. Its IUPAC name is 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
• PubChem CID: 161106573
• Molecular Formula: C153H95N17O2
• Molecular Weight: 2203.56 g/mol
• Exact Mass: 2201.79
• IUPAC Name: 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c3ccc3c5cc6cc7ccccc7cc6cc5n(-c5cccnc5)c34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
• InChI: InChI=1S/C47H29N5.C38H24N6.2C34H21N3O/c1-3-12-30(13-4-1)40-28-41(31-14-5-2-6-15-31)50-47(49-40)52-42-20-10-9-19-38(42)45-43(52)22-21-37-39-26-34-24-32-16-7-8-17-33(32)25-35(34)27-44(39)51(46(37)45)36-18-11-23-48-29-36;1-4-13-25(14-5-1)36-40-37(26-15-6-2-7-16-26)42-38(41-36)44-32-21-12-24-39-34(32)29-22-23-31-33(35(29)44)28-19-10-11-20-30(28)43(31)27-17-8-3-9-18-27;1-3-11-22(12-4-1)27-21-28(23-13-5-2-6-14-23)36-34(35-27)37-29-17-9-7-16-26(29)32-30(37)20-19-25-24-15-8-10-18-31(24)38-33(25)32;1-3-11-22(12-4-1)27-21-28(23-13-5-2-6-14-23)36-34(35-27)37-29-17-9-7-15-24(29)25-19-20-31-32(33(25)37)26-16-8-10-18-30(26)38-31/h1-29H;1-24H;2*1-21H
• InChIKey: UJCYGVPQILQAKU-UHFFFAOYSA-N
• XLogP: 38.12
• TPSA: 197.65 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2203.56
LogP ≤ 5	38.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (CID 161106573) is 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

What is the SMILES notation for 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The canonical SMILES for 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c3ccc3c5cc6cc7ccccc7cc6cc5n(-c5cccnc5)c34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.

What is the InChIKey of 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The InChIKey is UJCYGVPQILQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5.C38H24N6.2C34H21N3O/c1-3-12-30(13-4-1)40-28-41(31-14-5-2-6-15-31)50-47(49-40)52-42-20-10-9-19-38(42)45-43(52)22-21-37-39-26-34-24-32-16-7-8-17-33(32)25-35(34)27-44(39)51(46(37)45)36-18-11-23-48-29-36;1-4-13-25(14-5-1)36-40-37(26-15-6-2-7-16-26)42-38(41-36)44-32-21-12-24-39-34(32)29-22-23-31-33(35(29)44)28-19-10-11-20-30(28)43(31)27-17-8-3-9-18-27;1-3-11-22(12-4-1)27-21-28(23-13-5-2-6-14-23)36-34(35-27)37-29-17-9-7-16-26(29)32-30(37)20-19-25-24-15-8-10-18-31(24)38-33(25)32;1-3-11-22(12-4-1)27-21-28(23-13-5-2-6-14-23)36-34(35-27)37-29-17-9-7-15-24(29)25-19-20-31-32(33(25)37)26-16-8-10-18-30(26)38-31/h1-29H;1-24H;2*1-21H.

What are the key properties of 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene has a molecular weight of 2203.56 g/mol, XLogP of 38.12, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;6-(4,6-diphenylpyrimidin-2-yl)-15-pyridin-3-yl-6,15-diazaheptacyclo[14.12.0.02,14.05,13.07,12.018,27.020,25]octacosa-1(28),2(14),3,5(13),7,9,11,16,18,20,22,24,26-tridecaene;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 161106573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).