2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine

C59H44N2S2 — CID 130195322

About 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine

2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine (PubChem CID 130195322) has the molecular formula C59H44N2S2 and a molecular weight of 845.15 g/mol. Its IUPAC name is 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine.

Molecular Properties

• Compound Name: 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
• PubChem CID: 130195322
• Molecular Formula: C59H44N2S2
• Molecular Weight: 845.15 g/mol
• Exact Mass: 844.29
• IUPAC Name: 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
• SMILES: CCc1cc(N(c2ccccc2)c2cccc3c2sc2ccccc23)c2cc3c4c(cc(N(c5ccccc5)c5cccc6c5sc5ccccc56)c5ccc1c2c54)CCC3(C)C
• InChI: InChI=1S/C59H44N2S2/c1-4-36-33-51(61(39-19-9-6-10-20-39)49-26-16-24-44-42-22-12-14-28-53(42)63-58(44)49)46-35-47-54-37(31-32-59(47,2)3)34-50(45-30-29-40(36)55(46)56(45)54)60(38-17-7-5-8-18-38)48-25-15-23-43-41-21-11-13-27-52(41)62-57(43)48/h5-30,33-35H,4,31-32H2,1-3H3
• InChIKey: GZLMRHCKTUKSLV-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.15
LogP ≤ 5	18.05
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 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The IUPAC name of 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine (CID 130195322) is 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine.

What is the SMILES notation for 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The canonical SMILES for 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine is CCc1cc(N(c2ccccc2)c2cccc3c2sc2ccccc23)c2cc3c4c(cc(N(c5ccccc5)c5cccc6c5sc5ccccc56)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The InChIKey is GZLMRHCKTUKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2S2/c1-4-36-33-51(61(39-19-9-6-10-20-39)49-26-16-24-44-42-22-12-14-28-53(42)63-58(44)49)46-35-47-54-37(31-32-59(47,2)3)34-50(45-30-29-40(36)55(46)56(45)54)60(38-17-7-5-8-18-38)48-25-15-23-43-41-21-11-13-27-52(41)62-57(43)48/h5-30,33-35H,4,31-32H2,1-3H3.

What are the key properties of 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine has a molecular weight of 845.15 g/mol, XLogP of 18.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine is sourced from PubChem (CID 130195322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).