4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol

C42H26N2OS — CID 144512001

About 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol

4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol (PubChem CID 144512001) has the molecular formula C42H26N2OS and a molecular weight of 606.75 g/mol. Its IUPAC name is 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol.

Molecular Properties

• Compound Name: 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol
• PubChem CID: 144512001
• Molecular Formula: C42H26N2OS
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.18
• IUPAC Name: 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol
• SMILES: Sc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)c4ccc32)cc1
• InChI: InChI=1S/C42H26N2OS/c46-29-22-20-28(21-23-29)44-36-14-5-2-10-34(36)41-38(44)25-24-37-40(41)33-9-1-4-13-35(33)43(37)27-18-16-26(17-19-27)30-11-7-12-32-31-8-3-6-15-39(31)45-42(30)32/h1-25,46H
• InChIKey: CNOPCELWRUBTRM-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 23.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol?

The IUPAC name of 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol (CID 144512001) is 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol.

What is the SMILES notation for 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol?

The canonical SMILES for 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol is Sc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)c4ccc32)cc1.

What is the InChIKey of 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol?

The InChIKey is CNOPCELWRUBTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2OS/c46-29-22-20-28(21-23-29)44-36-14-5-2-10-34(36)41-38(44)25-24-37-40(41)33-9-1-4-13-35(33)43(37)27-18-16-26(17-19-27)30-11-7-12-32-31-8-3-6-15-39(31)45-42(30)32/h1-25,46H.

What are the key properties of 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol?

4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol has a molecular weight of 606.75 g/mol, XLogP of 11.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[14-(4-dibenzofuran-4-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]benzenethiol is sourced from PubChem (CID 144512001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).