9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

C117H66N6OS2 — CID 160638017

About 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (PubChem CID 160638017) has the molecular formula C117H66N6OS2 and a molecular weight of 1635.99 g/mol. Its IUPAC name is 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

Molecular Properties

• Compound Name: 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• PubChem CID: 160638017
• Molecular Formula: C117H66N6OS2
• Molecular Weight: 1635.99 g/mol
• Exact Mass: 1634.47
• IUPAC Name: 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• SMILES: c1ccc(-c2ccc3ccc4c5c(ccc2c35)cc2c4c3ncccc3n2-c2cccc3c2oc2ccccc23)cc1.c1ccc(-c2ccc3ccc4c5c(ccc2c35)cc2c4c3ncccc3n2-c2cccc3c2sc2ccccc23)cc1.c1ccc(-n2c3cccnc3c3c4ccc5ccc(-c6cccc7c6sc6ccccc67)c6ccc(cc32)c4c56)cc1
• InChI: InChI=1S/C39H22N2O.2C39H22N2S/c1-2-8-23(9-3-1)26-18-15-24-16-20-30-36-25(17-19-28(26)35(24)36)22-33-37(30)38-31(13-7-21-40-38)41(33)32-12-6-11-29-27-10-4-5-14-34(27)42-39(29)32;1-2-8-25(9-3-1)41-32-13-7-21-40-38(32)37-31-20-16-23-15-18-26(28-19-17-24(22-33(37)41)36(31)35(23)28)29-11-6-12-30-27-10-4-5-14-34(27)42-39(29)30;1-2-8-23(9-3-1)26-18-15-24-16-20-30-36-25(17-19-28(26)35(24)36)22-33-37(30)38-31(13-7-21-40-38)41(33)32-12-6-11-29-27-10-4-5-14-34(27)42-39(29)32/h3*1-22H
• InChIKey: RIUJEXDIJIGRRW-UHFFFAOYSA-N
• XLogP: 32.86
• TPSA: 66.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1635.99
LogP ≤ 5	32.86
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 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The IUPAC name of 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (CID 160638017) is 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

What is the SMILES notation for 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The canonical SMILES for 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is c1ccc(-c2ccc3ccc4c5c(ccc2c35)cc2c4c3ncccc3n2-c2cccc3c2oc2ccccc23)cc1.c1ccc(-c2ccc3ccc4c5c(ccc2c35)cc2c4c3ncccc3n2-c2cccc3c2sc2ccccc23)cc1.c1ccc(-n2c3cccnc3c3c4ccc5ccc(-c6cccc7c6sc6ccccc67)c6ccc(cc32)c4c56)cc1.

What is the InChIKey of 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The InChIKey is RIUJEXDIJIGRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2O.2C39H22N2S/c1-2-8-23(9-3-1)26-18-15-24-16-20-30-36-25(17-19-28(26)35(24)36)22-33-37(30)38-31(13-7-21-40-38)41(33)32-12-6-11-29-27-10-4-5-14-34(27)42-39(29)32;1-2-8-25(9-3-1)41-32-13-7-21-40-38(32)37-31-20-16-23-15-18-26(28-19-17-24(22-33(37)41)36(31)35(23)28)29-11-6-12-30-27-10-4-5-14-34(27)42-39(29)30;1-2-8-23(9-3-1)26-18-15-24-16-20-30-36-25(17-19-28(26)35(24)36)22-33-37(30)38-31(13-7-21-40-38)41(33)32-12-6-11-29-27-10-4-5-14-34(27)42-39(29)32/h3*1-22H.

What are the key properties of 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene has a molecular weight of 1635.99 g/mol, XLogP of 32.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzofuran-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-dibenzothiophen-4-yl-16-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;16-dibenzothiophen-4-yl-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 160638017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).