N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

C140H89F3N12 — CID 159657792

About N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (PubChem CID 159657792) has the molecular formula C140H89F3N12 and a molecular weight of 1996.33 g/mol. Its IUPAC name is N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
• PubChem CID: 159657792
• Molecular Formula: C140H89F3N12
• Molecular Weight: 1996.33 g/mol
• Exact Mass: 1994.73
• IUPAC Name: N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
• SMILES: Cc1ccnc2c1c(-c1cccc3c1c1ccccc1n3-c1ccccc1)cc1cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3cc12.FC(F)(F)c1ccc(-n2c3ccccc3c3cc4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5ncccc5c4cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5c6ccccc6n(-c6ccccc6)c5cc4c4nccnc34)cc2)cc1
• InChI: InChI=1S/C54H35N5.C44H26F3N3.C42H28N4/c1-34-28-29-55-53-42-32-50-43(39-22-11-13-25-47(39)59(50)54-56-45(35-16-5-2-6-17-35)33-46(57-54)36-18-7-3-8-19-36)30-37(42)31-44(51(34)53)40-24-15-27-49-52(40)41-23-12-14-26-48(41)58(49)38-20-9-4-10-21-38;45-44(46,47)29-17-19-31(20-18-29)50-40-15-7-5-12-33(40)38-25-28-24-36(43-34(13-8-22-48-43)35(28)26-42(38)50)27-16-21-41-37(23-27)32-11-4-6-14-39(32)49(41)30-9-2-1-3-10-30;1-4-12-31(13-5-1)45(32-14-6-2-7-15-32)34-22-20-29(21-23-34)36-26-30-27-38-35-18-10-11-19-39(35)46(33-16-8-3-9-17-33)40(38)28-37(30)42-41(36)43-24-25-44-42/h2-33H,1H3;1-26H;1-28H
• InChIKey: MSKAYPYNMRKHAA-UHFFFAOYSA-N
• XLogP: 36.97
• TPSA: 105.23 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.33
LogP ≤ 5	36.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?

The IUPAC name of N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (CID 159657792) is N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.

What is the SMILES notation for N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?

The canonical SMILES for N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is Cc1ccnc2c1c(-c1cccc3c1c1ccccc1n3-c1ccccc1)cc1cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3cc12.FC(F)(F)c1ccc(-n2c3ccccc3c3cc4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5ncccc5c4cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5c6ccccc6n(-c6ccccc6)c5cc4c4nccnc34)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?

The InChIKey is MSKAYPYNMRKHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5.C44H26F3N3.C42H28N4/c1-34-28-29-55-53-42-32-50-43(39-22-11-13-25-47(39)59(50)54-56-45(35-16-5-2-6-17-35)33-46(57-54)36-18-7-3-8-19-36)30-37(42)31-44(51(34)53)40-24-15-27-49-52(40)41-23-12-14-26-48(41)58(49)38-20-9-4-10-21-38;45-44(46,47)29-17-19-31(20-18-29)50-40-15-7-5-12-33(40)38-25-28-24-36(43-34(13-8-22-48-43)35(28)26-42(38)50)27-16-21-41-37(23-27)32-11-4-6-14-39(32)49(41)30-9-2-1-3-10-30;1-4-12-31(13-5-1)45(32-14-6-2-7-15-32)34-22-20-29(21-23-34)36-26-30-27-38-35-18-10-11-19-39(35)46(33-16-8-3-9-17-33)40(38)28-37(30)42-41(36)43-24-25-44-42/h2-33H,1H3;1-26H;1-28H.

What are the key properties of N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?

N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene has a molecular weight of 1996.33 g/mol, XLogP of 36.97, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-(10-phenyl-10,15,18-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-20-yl)aniline;10-(4,6-diphenylpyrimidin-2-yl)-18-methyl-20-(9-phenylcarbazol-4-yl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-3-yl)-10-[4-(trifluoromethyl)phenyl]-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is sourced from PubChem (CID 159657792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).