21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C153H89N5O2S2 — CID 157276927

About 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 157276927) has the molecular formula C153H89N5O2S2 and a molecular weight of 2093.56 g/mol. Its IUPAC name is 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 157276927
• Molecular Formula: C153H89N5O2S2
• Molecular Weight: 2093.56 g/mol
• Exact Mass: 2091.65
• IUPAC Name: 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)c(-c1cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c1)nc1c3ccccc3c3ccccc3c21.c1ccc2c(c1)oc1c(-c3cc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)cccc12.c1ccc2c(c1)sc1ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)c3)cc12
• InChI: InChI=1S/C51H31N3.C51H29NO2.C51H29NS2/c1-3-21-41-35(15-1)36-16-2-5-23-43(36)51-49(41)42-22-4-6-24-44(42)50(52-51)32-29-33(53-45-25-11-7-17-37(45)38-18-8-12-26-46(38)53)31-34(30-32)54-47-27-13-9-19-39(47)40-20-10-14-28-48(40)54;1-3-17-39-35(13-1)36-14-2-5-19-41(36)49-47(39)40-18-4-6-20-42(40)48(52-49)32-28-30(33-21-11-23-43-37-15-7-9-25-45(37)53-50(33)43)27-31(29-32)34-22-12-24-44-38-16-8-10-26-46(38)54-51(34)44;1-3-15-39-35(11-1)36-12-2-5-17-41(36)51-49(39)40-16-4-6-18-42(40)50(52-51)34-26-32(30-21-23-47-43(28-30)37-13-7-9-19-45(37)53-47)25-33(27-34)31-22-24-48-44(29-31)38-14-8-10-20-46(38)54-48/h1-31H;2*1-29H
• InChIKey: AZFGYMQYYABWON-UHFFFAOYSA-N
• XLogP: 43.48
• TPSA: 74.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2093.56
LogP ≤ 5	43.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 157276927) is 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc2c(c1)c(-c1cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c1)nc1c3ccccc3c3ccccc3c21.c1ccc2c(c1)oc1c(-c3cc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)cccc12.c1ccc2c(c1)sc1ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)c3)cc12.

What is the InChIKey of 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is AZFGYMQYYABWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3.C51H29NO2.C51H29NS2/c1-3-21-41-35(15-1)36-16-2-5-23-43(36)51-49(41)42-22-4-6-24-44(42)50(52-51)32-29-33(53-45-25-11-7-17-37(45)38-18-8-12-26-46(38)53)31-34(30-32)54-47-27-13-9-19-39(47)40-20-10-14-28-48(40)54;1-3-17-39-35(13-1)36-14-2-5-19-41(36)49-47(39)40-18-4-6-20-42(40)48(52-49)32-28-30(33-21-11-23-43-37-15-7-9-25-45(37)53-50(33)43)27-31(29-32)34-22-12-24-44-38-16-8-10-26-46(38)54-51(34)44;1-3-15-39-35(11-1)36-12-2-5-17-41(36)51-49(39)40-16-4-6-18-42(40)50(52-51)34-26-32(30-21-23-47-43(28-30)37-13-7-9-19-45(37)53-47)25-33(27-34)31-22-24-48-44(29-31)38-14-8-10-20-46(38)54-48/h1-31H;2*1-29H.

What are the key properties of 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 2093.56 g/mol, XLogP of 43.48, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3,5-di(carbazol-9-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzofuran-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[3,5-di(dibenzothiophen-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 157276927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).