16-dibenzothiophen-4-yl-9-phenyl-6,9-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

C39H22N2S — CID 89309460

About 16-dibenzothiophen-4-yl-9-phenyl-6,9-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-6,9-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 89309460) has the molecular formula C39H22N2S and a molecular weight of 550.69 g/mol. Its IUPAC name is 16-dibenzothiophen-4-yl-9-phenyl-6,9-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: 16-dibenzothiophen-4-yl-9-phenyl-6,9-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: 89309460
• Molecular Formula: C39H22N2S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.15
• IUPAC Name: 16-dibenzothiophen-4-yl-9-phenyl-6,9-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(-n2c3cnccc3c3c4ccc5ccc(-c6cccc7c6sc6ccccc67)c6ccc(cc32)c4c56)cc1
• InChI: InChI=1S/C39H22N2S/c1-2-7-25(8-3-1)41-33-21-24-15-17-28-26(29-10-6-11-30-27-9-4-5-12-35(27)42-39(29)30)16-13-23-14-18-32(37(24)36(23)28)38(33)31-19-20-40-22-34(31)41/h1-22H
• InChIKey: NOZUDFBLYKIRRF-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-dibenzothiophen-4-yl-9-phenyl-6,9-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 16-dibenzothiophen-4-yl-9-phenyl-6,9-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 89309460) is 16-dibenzothiophen-4-yl-9-phenyl-6,9-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 16-dibenzothiophen-4-yl-9-phenyl-6,9-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 16-dibenzothiophen-4-yl-9-phenyl-6,9-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(-n2c3cnccc3c3c4ccc5ccc(-c6cccc7c6sc6ccccc67)c6ccc(cc32)c4c56)cc1.

What is the InChIKey of 16-dibenzothiophen-4-yl-9-phenyl-6,9-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 NOZUDFBLYKIRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2S/c1-2-7-25(8-3-1)41-33-21-24-15-17-28-26(29-10-6-11-30-27-9-4-5-12-35(27)42-39(29)30)16-13-23-14-18-32(37(24)36(23)28)38(33)31-19-20-40-22-34(31)41/h1-22H.

What are the key properties of 16-dibenzothiophen-4-yl-9-phenyl-6,9-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-6,9-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 550.69 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-dibenzothiophen-4-yl-9-phenyl-6,9-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 89309460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).