2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine

C62H50N2OS2 — CID 160594736

About 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine

2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine (PubChem CID 160594736) has the molecular formula C62H50N2OS2 and a molecular weight of 903.23 g/mol. Its IUPAC name is 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine.

Molecular Properties

• Compound Name: 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
• PubChem CID: 160594736
• Molecular Formula: C62H50N2OS2
• Molecular Weight: 903.23 g/mol
• Exact Mass: 902.34
• IUPAC Name: 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
• SMILES: COc1ccc(N(c2cc3c4c(cc5c(N(c6ccc(C)cc6)c6cccc7c6sc6ccccc67)cc(C(C)C)c6ccc2c4c65)C(C)(C)CC3)c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C62H50N2OS2/c1-36(2)48-35-54(64(39-23-21-37(3)22-24-39)52-18-12-16-46-43-14-8-10-20-56(43)67-61(46)52)49-34-50-57-38(31-32-62(50,4)5)33-53(47-30-29-44(48)58(49)59(47)57)63(40-25-27-41(65-6)28-26-40)51-17-11-15-45-42-13-7-9-19-55(42)66-60(45)51/h7-30,33-36H,31-32H2,1-6H3
• InChIKey: WBOCCSUQONVSJS-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 15.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.23
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The IUPAC name of 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine (CID 160594736) is 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine.

What is the SMILES notation for 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The canonical SMILES for 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine is COc1ccc(N(c2cc3c4c(cc5c(N(c6ccc(C)cc6)c6cccc7c6sc6ccccc67)cc(C(C)C)c6ccc2c4c65)C(C)(C)CC3)c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The InChIKey is WBOCCSUQONVSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N2OS2/c1-36(2)48-35-54(64(39-23-21-37(3)22-24-39)52-18-12-16-46-43-14-8-10-20-56(43)67-61(46)52)49-34-50-57-38(31-32-62(50,4)5)33-53(47-30-29-44(48)58(49)59(47)57)63(40-25-27-41(65-6)28-26-40)51-17-11-15-45-42-13-7-9-19-55(42)66-60(45)51/h7-30,33-36H,31-32H2,1-6H3.

What are the key properties of 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine has a molecular weight of 903.23 g/mol, XLogP of 18.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,9-N-di(dibenzothiophen-4-yl)-9-N-(4-methoxyphenyl)-14,14-dimethyl-2-N-(4-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine is sourced from PubChem (CID 160594736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).