12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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

C181H117N9 — CID 162049941

About 12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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 162049941) has the molecular formula C181H117N9 and a molecular weight of 2417.99 g/mol. Its IUPAC name is 12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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: 162049941
• Molecular Formula: C181H117N9
• Molecular Weight: 2417.99 g/mol
• Exact Mass: 2415.94
• IUPAC Name: 12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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: C.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)c5ccccc45)cc3)c2)cc1.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)c4ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3ccc(-c4nc5ccccc5nc4-c4cccc5cc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)ccc45)cc3)c2)cc1
• InChI: InChI=1S/C68H43N3.2C56H35N3.CH4/c1-4-18-44(19-5-1)50-40-51(45-20-6-2-7-21-45)42-52(41-50)46-32-34-49(35-33-46)67-68(70-61-31-17-16-30-60(61)69-67)58-37-39-62(56-28-14-12-26-54(56)58)71-63-38-36-48-24-10-11-25-53(48)65(63)66-57-29-15-13-27-55(57)59(43-64(66)71)47-22-8-3-9-23-47;1-3-15-36(16-4-1)37-27-29-40(30-28-37)55-56(58-49-26-14-13-25-48(49)57-55)46-32-34-50(44-23-11-9-21-42(44)46)59-51-33-31-39-19-7-8-20-41(39)53(51)54-45-24-12-10-22-43(45)47(35-52(54)59)38-17-5-2-6-18-38;1-2-12-36(13-3-1)41-16-10-17-42(34-41)37-24-26-40(27-25-37)55-56(58-50-23-9-8-22-49(50)57-55)48-21-11-18-43-35-44(30-31-45(43)48)59-51-32-28-38-14-4-6-19-46(38)53(51)54-47-20-7-5-15-39(47)29-33-52(54)59;/h1-43H;2*1-35H;1H4
• InChIKey: YYKKPHMYRPTTPT-UHFFFAOYSA-N
• XLogP: 48.53
• TPSA: 92.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2417.99
LogP ≤ 5	48.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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 162049941) is 12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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 C.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)c5ccccc45)cc3)c2)cc1.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)c4ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3ccc(-c4nc5ccccc5nc4-c4cccc5cc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)ccc45)cc3)c2)cc1.

What is the InChIKey of 12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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 YYKKPHMYRPTTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N3.2C56H35N3.CH4/c1-4-18-44(19-5-1)50-40-51(45-20-6-2-7-21-45)42-52(41-50)46-32-34-49(35-33-46)67-68(70-61-31-17-16-30-60(61)69-67)58-37-39-62(56-28-14-12-26-54(56)58)71-63-38-36-48-24-10-11-25-53(48)65(63)66-57-29-15-13-27-55(57)59(43-64(66)71)47-22-8-3-9-23-47;1-3-15-36(16-4-1)37-27-29-40(30-28-37)55-56(58-49-26-14-13-25-48(49)57-55)46-32-34-50(44-23-11-9-21-42(44)46)59-51-33-31-39-19-7-8-20-41(39)53(51)54-45-24-12-10-22-43(45)47(35-52(54)59)38-17-5-2-6-18-38;1-2-12-36(13-3-1)41-16-10-17-42(34-41)37-24-26-40(27-25-37)55-56(58-50-23-9-8-22-49(50)57-55)48-21-11-18-43-35-44(30-31-45(43)48)59-51-32-28-38-14-4-6-19-46(38)53(51)54-47-20-7-5-15-39(47)29-33-52(54)59;/h1-43H;2*1-35H;1H4.

What are the key properties of 12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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 2417.99 g/mol, XLogP of 48.53, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-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;methane;9-phenyl-12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-2-yl]-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 162049941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).