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

C63H48N2 — CID 130195297

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

4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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 130195297) has the molecular formula C63H48N2 and a molecular weight of 833.09 g/mol. Its IUPAC name is 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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: 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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: 130195297
• Molecular Formula: C63H48N2
• Molecular Weight: 833.09 g/mol
• Exact Mass: 832.38
• IUPAC Name: 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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(c2cccc3ccccc23)c2cccc3ccccc23)c2cc3c4c(cc(N(c5cccc6ccccc56)c5cccc6ccccc56)c5ccc1c2c54)CCC3(C)C
• InChI: InChI=1S/C63H48N2/c1-4-40-37-59(65(56-31-15-23-43-19-7-11-27-48(43)56)57-32-16-24-44-20-8-12-28-49(44)57)52-39-53-60-45(35-36-63(53,2)3)38-58(51-34-33-50(40)61(52)62(51)60)64(54-29-13-21-41-17-5-9-25-46(41)54)55-30-14-22-42-18-6-10-26-47(42)55/h5-34,37-39H,4,35-36H2,1-3H3
• InChIKey: YLSZNELYITYZGE-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.09
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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 130195297) is 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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(c2cccc3ccccc23)c2cccc3ccccc23)c2cc3c4c(cc(N(c5cccc6ccccc56)c5cccc6ccccc56)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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 YLSZNELYITYZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48N2/c1-4-40-37-59(65(56-31-15-23-43-19-7-11-27-48(43)56)57-32-16-24-44-20-8-12-28-49(44)57)52-39-53-60-45(35-36-63(53,2)3)38-58(51-34-33-50(40)61(52)62(51)60)64(54-29-13-21-41-17-5-9-25-46(41)54)55-30-14-22-42-18-6-10-26-47(42)55/h5-34,37-39H,4,35-36H2,1-3H3.

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

4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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 833.09 g/mol, XLogP of 17.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetranaphthalen-1-ylpentacyclo[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 130195297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).