18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

C188H117N5OS2 — CID 157219865

About 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 157219865) has the molecular formula C188H117N5OS2 and a molecular weight of 2526.17 g/mol. Its IUPAC name is 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
• PubChem CID: 157219865
• Molecular Formula: C188H117N5OS2
• Molecular Weight: 2526.17 g/mol
• Exact Mass: 2523.87
• IUPAC Name: 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2c-3c3ccccc3c3ncccc23)cc1.c1ccc(-c2cccc3c2sc2c(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4c-5c5ccccc5c5ncccc45)cccc23)cc1.c1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4oc4ccccc45)ccc3-c3c2c2cccnc2c2ccccc32)cc1.c1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)ccc3-c3c2c2cccnc2c2ccccc32)cc1
• InChI: InChI=1S/C50H32N2.C50H31NS.C44H27NO.C44H27NS/c1-4-15-33(16-5-1)34-26-29-46-43(31-34)38-21-12-13-25-45(38)52(46)37-27-28-41-44(32-37)50(35-17-6-2-7-18-35,36-19-8-3-9-20-36)48-42-24-14-30-51-49(42)40-23-11-10-22-39(40)47(41)48;1-4-15-32(16-5-1)36-23-12-25-40-41-26-13-24-37(49(41)52-48(36)40)33-28-29-42-44(31-33)50(34-17-6-2-7-18-34,35-19-8-3-9-20-35)46-43-27-14-30-51-47(43)39-22-11-10-21-38(39)45(42)46;2*1-3-13-29(14-4-1)44(30-15-5-2-6-16-30)38-27-28(31-20-11-21-35-32-17-9-10-23-39(32)46-43(31)35)24-25-36(38)40-33-18-7-8-19-34(33)42-37(41(40)44)22-12-26-45-42/h1-32H;1-31H;2*1-27H
• InChIKey: ASVWCRAVFZXMSM-UHFFFAOYSA-N
• XLogP: 49.07
• TPSA: 69.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2526.17
LogP ≤ 5	49.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The IUPAC name of 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 157219865) is 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2c-3c3ccccc3c3ncccc23)cc1.c1ccc(-c2cccc3c2sc2c(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4c-5c5ccccc5c5ncccc45)cccc23)cc1.c1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4oc4ccccc45)ccc3-c3c2c2cccnc2c2ccccc32)cc1.c1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)ccc3-c3c2c2cccnc2c2ccccc32)cc1.

What is the InChIKey of 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The InChIKey is ASVWCRAVFZXMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2.C50H31NS.C44H27NO.C44H27NS/c1-4-15-33(16-5-1)34-26-29-46-43(31-34)38-21-12-13-25-45(38)52(46)37-27-28-41-44(32-37)50(35-17-6-2-7-18-35,36-19-8-3-9-20-36)48-42-24-14-30-51-49(42)40-23-11-10-22-39(40)47(41)48;1-4-15-32(16-5-1)36-23-12-25-40-41-26-13-24-37(49(41)52-48(36)40)33-28-29-42-44(31-33)50(34-17-6-2-7-18-34,35-19-8-3-9-20-35)46-43-27-14-30-51-47(43)39-22-11-10-21-38(39)45(42)46;2*1-3-13-29(14-4-1)44(30-15-5-2-6-16-30)38-27-28(31-20-11-21-35-32-17-9-10-23-39(32)46-43(31)35)24-25-36(38)40-33-18-7-8-19-34(33)42-37(41(40)44)22-12-26-45-42/h1-32H;1-31H;2*1-27H.

What are the key properties of 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 2526.17 g/mol, XLogP of 49.07, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzofuran-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;18-dibenzothiophen-4-yl-21,21-diphenyl-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(3-phenylcarbazol-9-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;21,21-diphenyl-18-(6-phenyldibenzothiophen-4-yl)-6-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 157219865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).