2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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

C56H58N2 — CID 130195365

About 2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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 130195365) has the molecular formula C56H58N2 and a molecular weight of 759.09 g/mol. Its IUPAC name is 2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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: 130195365
• Molecular Formula: C56H58N2
• Molecular Weight: 759.09 g/mol
• Exact Mass: 758.46
• IUPAC Name: 2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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: Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)cc5c6c(cc2c3c46)C(C)(C)CC5)c1
• InChI: InChI=1S/C56H58N2/c1-32(2)48-31-52(58(44-25-37(7)19-38(8)26-44)45-27-39(9)20-40(10)28-45)49-30-50-53-41(15-16-56(50,11)12)29-51(47-14-13-46(48)54(49)55(47)53)57(42-21-33(3)17-34(4)22-42)43-23-35(5)18-36(6)24-43/h13-14,17-32H,15-16H2,1-12H3
• InChIKey: JUVBVVCXTLPYPY-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.09
LogP ≤ 5	16.34
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 2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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 130195365) is 2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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 Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)cc5c6c(cc2c3c46)C(C)(C)CC5)c1.

What is the InChIKey of 2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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 JUVBVVCXTLPYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N2/c1-32(2)48-31-52(58(44-25-37(7)19-38(8)26-44)45-27-39(9)20-40(10)28-45)49-30-50-53-41(15-16-56(50,11)12)29-51(47-14-13-46(48)54(49)55(47)53)57(42-21-33(3)17-34(4)22-42)43-23-35(5)18-36(6)24-43/h13-14,17-32H,15-16H2,1-12H3.

What are the key properties of 2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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 759.09 g/mol, XLogP of 16.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-14,14-dimethyl-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 130195365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).