9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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

C57H49N3 — CID 159667092

About 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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

9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 159667092) has the molecular formula C57H49N3 and a molecular weight of 776.04 g/mol. Its IUPAC name is 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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: 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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: 159667092
• Molecular Formula: C57H49N3
• Molecular Weight: 776.04 g/mol
• Exact Mass: 775.39
• IUPAC Name: 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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: Cc1ccc(N(c2ccc3ccccc3c2)c2cc(C)c3ccc4c(N(c5ccc(N(C)C)cc5)c5ccc6ccccc6c5)cc5c6c(cc2c3c46)C(C)(C)CC5)cc1
• InChI: InChI=1S/C57H49N3/c1-36-15-19-44(20-16-36)59(46-21-17-38-11-7-9-13-40(38)32-46)52-31-37(2)48-27-28-49-53(34-42-29-30-57(3,4)51-35-50(52)55(48)56(49)54(42)51)60(45-25-23-43(24-26-45)58(5)6)47-22-18-39-12-8-10-14-41(39)33-47/h7-28,31-35H,29-30H2,1-6H3
• InChIKey: PGZXBEMRTBOZFA-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.04
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 159667092) is 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 Cc1ccc(N(c2ccc3ccccc3c2)c2cc(C)c3ccc4c(N(c5ccc(N(C)C)cc5)c5ccc6ccccc6c5)cc5c6c(cc2c3c46)C(C)(C)CC5)cc1.

What is the InChIKey of 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 PGZXBEMRTBOZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49N3/c1-36-15-19-44(20-16-36)59(46-21-17-38-11-7-9-13-40(38)32-46)52-31-37(2)48-27-28-49-53(34-42-29-30-57(3,4)51-35-50(52)55(48)56(49)54(42)51)60(45-25-23-43(24-26-45)58(5)6)47-22-18-39-12-8-10-14-41(39)33-47/h7-28,31-35H,29-30H2,1-6H3.

What are the key properties of 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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?

9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 776.04 g/mol, XLogP of 15.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-[4-(dimethylamino)phenyl]-4,14,14-trimethyl-2-N-(4-methylphenyl)-2-N,9-N-dinaphthalen-2-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 159667092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).