16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C50H32N2OS — CID 121296002

About 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 121296002) has the molecular formula C50H32N2OS and a molecular weight of 708.89 g/mol. Its IUPAC name is 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

• Compound Name: 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• PubChem CID: 121296002
• Molecular Formula: C50H32N2OS
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.22
• IUPAC Name: 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(N(c3ccccc3)c3ccc5oc6ccccc6c5c3)cc24)cc1
• InChI: InChI=1S/C50H32N2OS/c1-4-13-34(14-5-1)51(35-15-6-2-7-16-35)39-25-27-41-45-29-33-23-24-37(30-43(33)42-20-12-22-48(50(42)45)54-49(41)32-39)52(36-17-8-3-9-18-36)38-26-28-47-44(31-38)40-19-10-11-21-46(40)53-47/h1-32H
• InChIKey: MDCNOFVMUSWKIQ-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The IUPAC name of 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 121296002) is 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

What is the SMILES notation for 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The canonical SMILES for 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(N(c3ccccc3)c3ccc5oc6ccccc6c5c3)cc24)cc1.

What is the InChIKey of 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

The InChIKey is MDCNOFVMUSWKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2OS/c1-4-13-34(14-5-1)51(35-15-6-2-7-16-35)39-25-27-41-45-29-33-23-24-37(30-43(33)42-20-12-22-48(50(42)45)54-49(41)32-39)52(36-17-8-3-9-18-36)38-26-28-47-44(31-38)40-19-10-11-21-46(40)53-47/h1-32H.

What are the key properties of 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?

16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 708.89 g/mol, XLogP of 14.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 121296002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).