12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C173H114N10 — CID 161476555

About 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 161476555) has the molecular formula C173H114N10 and a molecular weight of 2332.88 g/mol. Its IUPAC name is 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 161476555
• Molecular Formula: C173H114N10
• Molecular Weight: 2332.88 g/mol
• Exact Mass: 2330.92
• IUPAC Name: 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc4cccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)c4nc3-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.c1ccc(-c2ccc(-c3nc4cccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)c4nc3-c3ccc(-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2nc3cccc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)nc4)c3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C64H45N3.C58H37N3.C51H32N4/c1-63(2)50-25-14-12-22-44(50)46-32-29-40(35-52(46)63)60-61(41-30-33-47-45-23-13-15-26-51(45)64(3,4)53(47)36-41)66-62-54(65-60)27-16-28-56(62)67-55-34-31-39-19-8-9-20-42(39)58(55)59-48-24-11-10-21-43(48)49(37-57(59)67)38-17-6-5-7-18-38;1-4-15-38(16-5-1)40-27-31-44(32-28-40)56-57(45-33-29-41(30-34-45)39-17-6-2-7-18-39)60-58-50(59-56)25-14-26-52(58)61-51-36-35-43-21-10-11-22-46(43)54(51)55-48-24-13-12-23-47(48)49(37-53(55)61)42-19-8-3-9-20-42;1-4-15-33(16-5-1)42-31-45-48(41-24-13-12-23-40(41)42)47-38-22-11-10-17-34(38)27-29-44(47)55(45)46-30-28-37(32-52-46)39-25-14-26-43-51(39)54-50(36-20-8-3-9-21-36)49(53-43)35-18-6-2-7-19-35/h5-37H,1-4H3;1-37H;1-32H
• InChIKey: WDUFXKXSHPMEIM-UHFFFAOYSA-N
• XLogP: 45.11
• TPSA: 105.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2332.88
LogP ≤ 5	45.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 161476555) is 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2ccccc2-c2ccc(-c3nc4cccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)c4nc3-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.c1ccc(-c2ccc(-c3nc4cccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)c4nc3-c3ccc(-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2nc3cccc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)nc4)c3nc2-c2ccccc2)cc1.

What is the InChIKey of 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is WDUFXKXSHPMEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N3.C58H37N3.C51H32N4/c1-63(2)50-25-14-12-22-44(50)46-32-29-40(35-52(46)63)60-61(41-30-33-47-45-23-13-15-26-51(45)64(3,4)53(47)36-41)66-62-54(65-60)27-16-28-56(62)67-55-34-31-39-19-8-9-20-42(39)58(55)59-48-24-11-10-21-43(48)49(37-57(59)67)38-17-6-5-7-18-38;1-4-15-38(16-5-1)40-27-31-44(32-28-40)56-57(45-33-29-41(30-34-45)39-17-6-2-7-18-39)60-58-50(59-56)25-14-26-52(58)61-51-36-35-43-21-10-11-22-46(43)54(51)55-48-24-13-12-23-47(48)49(37-53(55)61)42-19-8-3-9-20-42;1-4-15-33(16-5-1)42-31-45-48(41-24-13-12-23-40(41)42)47-38-22-11-10-17-34(38)27-29-44(47)55(45)46-30-28-37(32-52-46)39-25-14-26-43-51(39)54-50(36-20-8-3-9-21-36)49(53-43)35-18-6-2-7-19-35/h5-37H,1-4H3;1-37H;1-32H.

What are the key properties of 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2332.88 g/mol, XLogP of 45.11, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[2,3-bis(4-phenylphenyl)quinoxalin-5-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 161476555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).