5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C146H87N11 — CID 162085804

About 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 162085804) has the molecular formula C146H87N11 and a molecular weight of 1995.38 g/mol. Its IUPAC name is 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 162085804
• Molecular Formula: C146H87N11
• Molecular Weight: 1995.38 g/mol
• Exact Mass: 1993.71
• IUPAC Name: 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: N#Cc1cc(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)ccc1-c1nc2ccccc2nc1-c1cccnc1.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4ccccc34)cc2)cc1.c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(-c2nc3ccccc3nc2-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccccc12
• InChI: InChI=1S/C56H33N3.C50H31N3.C40H23N5/c1-2-15-36-33-53-48(31-35(36)14-1)54-38-16-4-3-13-34(38)26-29-52(54)59(53)51-30-28-46(43-21-9-10-22-45(43)51)56-55(57-49-23-11-12-24-50(49)58-56)37-25-27-44-41-19-6-5-17-39(41)40-18-7-8-20-42(40)47(44)32-37;1-2-12-32(13-3-1)33-22-24-35(25-23-33)49-50(52-44-21-11-10-20-43(44)51-49)41-27-29-45(40-19-9-8-18-39(40)41)53-46-28-26-34-14-6-7-17-38(34)48(46)42-30-36-15-4-5-16-37(36)31-47(42)53;41-23-30-18-31(15-16-32(30)40-39(29-12-7-17-42-24-29)43-35-13-5-6-14-36(35)44-40)45-37-21-27-10-3-1-8-25(27)19-33(37)34-20-26-9-2-4-11-28(26)22-38(34)45/h1-33H;1-31H;1-22,24H
• InChIKey: ZCYCCRAEMJPTCV-UHFFFAOYSA-N
• XLogP: 37.80
• TPSA: 128.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.38
LogP ≤ 5	37.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 162085804) is 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is N#Cc1cc(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)ccc1-c1nc2ccccc2nc1-c1cccnc1.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4ccccc34)cc2)cc1.c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(-c2nc3ccccc3nc2-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccccc12.

What is the InChIKey of 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is ZCYCCRAEMJPTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3.C50H31N3.C40H23N5/c1-2-15-36-33-53-48(31-35(36)14-1)54-38-16-4-3-13-34(38)26-29-52(54)59(53)51-30-28-46(43-21-9-10-22-45(43)51)56-55(57-49-23-11-12-24-50(49)58-56)37-25-27-44-41-19-6-5-17-39(41)40-18-7-8-20-42(40)47(44)32-37;1-2-12-32(13-3-1)33-22-24-35(25-23-33)49-50(52-44-21-11-10-20-43(44)51-49)41-27-29-45(40-19-9-8-18-39(40)41)53-46-28-26-34-14-6-7-17-38(34)48(46)42-30-36-15-4-5-16-37(36)31-47(42)53;41-23-30-18-31(15-16-32(30)40-39(29-12-7-17-42-24-29)43-35-13-5-6-14-36(35)44-40)45-37-21-27-10-3-1-8-25(27)19-33(37)34-20-26-9-2-4-11-28(26)22-38(34)45/h1-33H;1-31H;1-22,24H.

What are the key properties of 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 1995.38 g/mol, XLogP of 37.80, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-(3-pyridin-3-ylquinoxalin-2-yl)benzonitrile;12-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[4-(3-triphenylen-2-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 162085804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).