22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C173H116N14 — CID 162192414

About 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 162192414) has the molecular formula C173H116N14 and a molecular weight of 2390.93 g/mol. Its IUPAC name is 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 162192414
• Molecular Formula: C173H116N14
• Molecular Weight: 2390.93 g/mol
• Exact Mass: 2388.95
• IUPAC Name: 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4c(c5ccccc53)-c3ccccc3N(c3cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c3)c3ccccc3-4)cc21.c1ccc(-c2cc(-c3cccc(-c4cccc(N5c6ccccc6-c6c(n(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c7ccccc67)-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4-c4c(n(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccccc45)-c4ccccc43)n2)cc1
• InChI: InChI=1S/C64H42N6.C57H40N4.C52H34N4/c1-5-21-43(22-6-1)54-41-57(66-63(65-54)46-27-11-4-12-28-46)49-31-19-29-47(39-49)48-30-20-32-50(40-48)69-58-36-16-13-33-51(58)61-52-34-14-17-37-59(52)70(62(61)53-35-15-18-38-60(53)69)64-67-55(44-23-7-2-8-24-44)42-56(68-64)45-25-9-3-10-26-45;1-57(2)47-28-13-9-24-42(47)43-33-32-41(35-48(43)57)61-52-30-15-11-26-45(52)54-44-25-10-14-29-51(44)60(53-31-16-12-27-46(53)55(54)61)40-23-17-22-39(34-40)56-58-49(37-18-5-3-6-19-37)36-50(59-56)38-20-7-4-8-21-38;1-3-17-36(18-4-1)45-34-46(37-19-5-2-6-20-37)54-52(53-45)56-48-28-13-10-25-43(48)50-42-24-9-12-27-47(42)55(51(50)44-26-11-14-29-49(44)56)41-23-15-22-39(33-41)40-31-30-35-16-7-8-21-38(35)32-40/h1-42H;3-36H,1-2H3;1-34H
• InChIKey: ZQMFSMKTDUTYJB-UHFFFAOYSA-N
• XLogP: 44.87
• TPSA: 127.63 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.93
LogP ≤ 5	44.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 162192414) is 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is CC1(C)c2ccccc2-c2ccc(-n3c4c(c5ccccc53)-c3ccccc3N(c3cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c3)c3ccccc3-4)cc21.c1ccc(-c2cc(-c3cccc(-c4cccc(N5c6ccccc6-c6c(n(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c7ccccc67)-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4-c4c(n(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccccc45)-c4ccccc43)n2)cc1.

What is the InChIKey of 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is ZQMFSMKTDUTYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N6.C57H40N4.C52H34N4/c1-5-21-43(22-6-1)54-41-57(66-63(65-54)46-27-11-4-12-28-46)49-31-19-29-47(39-49)48-30-20-32-50(40-48)69-58-36-16-13-33-51(58)61-52-34-14-17-37-59(52)70(62(61)53-35-15-18-38-60(53)69)64-67-55(44-23-7-2-8-24-44)42-56(68-64)45-25-9-3-10-26-45;1-57(2)47-28-13-9-24-42(47)43-33-32-41(35-48(43)57)61-52-30-15-11-26-45(52)54-44-25-10-14-29-51(44)60(53-31-16-12-27-46(53)55(54)61)40-23-17-22-39(34-40)56-58-49(37-18-5-3-6-19-37)36-50(59-56)38-20-7-4-8-21-38;1-3-17-36(18-4-1)45-34-46(37-19-5-2-6-20-37)54-52(53-45)56-48-28-13-10-25-43(48)50-42-24-9-12-27-47(42)55(51(50)44-26-11-14-29-49(44)56)41-23-15-22-39(33-41)40-31-30-35-16-7-8-21-38(35)32-40/h1-42H;3-36H,1-2H3;1-34H.

What are the key properties of 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 2390.93 g/mol, XLogP of 44.87, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(9,9-dimethylfluoren-2-yl)-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenylpyrimidin-2-yl)-8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(4,6-diphenylpyrimidin-2-yl)-22-(3-naphthalen-2-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 162192414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).