16-N-dibenzofuran-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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

C63H50N2OS — CID 118639413

About 16-N-dibenzofuran-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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 118639413) has the molecular formula C63H50N2OS and a molecular weight of 883.17 g/mol. Its IUPAC name is 16-N-dibenzofuran-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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: 118639413
• Molecular Formula: C63H50N2OS
• Molecular Weight: 883.17 g/mol
• Exact Mass: 882.36
• IUPAC Name: 16-N-dibenzofuran-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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: Cc1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cccc4c2c-3c(-c2ccccc2)c2ccc(N(c3ccc(SC(C)C)cc3)c3cccc5c3oc3ccccc35)cc24)cc1
• InChI: InChI=1S/C63H50N2OS/c1-40(2)67-48-34-30-45(31-35-48)65(57-24-15-22-52-49-20-12-13-25-58(49)66-62(52)57)46-32-36-51-54(38-46)50-21-14-23-55-60(50)61(59(51)42-16-8-6-9-17-42)53-37-33-47(39-56(53)63(55,4)5)64(43-18-10-7-11-19-43)44-28-26-41(3)27-29-44/h6-40H,1-5H3
• InChIKey: GISIKGXRIRBZMH-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.17
LogP ≤ 5	18.61
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-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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 118639413) is 16-N-dibenzofuran-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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 Cc1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cccc4c2c-3c(-c2ccccc2)c2ccc(N(c3ccc(SC(C)C)cc3)c3cccc5c3oc3ccccc35)cc24)cc1.

What is the InChIKey of 16-N-dibenzofuran-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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 GISIKGXRIRBZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H50N2OS/c1-40(2)67-48-34-30-45(31-35-48)65(57-24-15-22-52-49-20-12-13-25-58(49)66-62(52)57)46-32-36-51-54(38-46)50-21-14-23-55-60(50)61(59(51)42-16-8-6-9-17-42)53-37-33-47(39-56(53)63(55,4)5)64(43-18-10-7-11-19-43)44-28-26-41(3)27-29-44/h6-40H,1-5H3.

What are the key properties of 16-N-dibenzofuran-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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 883.17 g/mol, XLogP of 18.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-N-dibenzofuran-4-yl-8,8-dimethyl-5-N-(4-methylphenyl)-5-N,20-diphenyl-16-N-(4-propan-2-ylsulfanylphenyl)pentacyclo[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 118639413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).