9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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

C60H66N2 — CID 166008071

About 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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

9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 166008071) has the molecular formula C60H66N2 and a molecular weight of 815.20 g/mol. Its IUPAC name is 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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: 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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: 166008071
• Molecular Formula: C60H66N2
• Molecular Weight: 815.20 g/mol
• Exact Mass: 814.52
• IUPAC Name: 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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: Cc1cccc(C)c1N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)C)c2ccc3c(N(c4cccc(C(C)(C)C)c4)c4c(C)cccc4C)cc4c5c(cc1c2c35)C(C)(C)CC4
• InChI: InChI=1S/C60H66N2/c1-36(2)48-35-52(61(56-37(3)18-15-19-38(56)4)44-26-24-42(25-27-44)58(7,8)9)49-34-50-53-41(30-31-60(50,13)14)32-51(47-29-28-46(48)54(49)55(47)53)62(57-39(5)20-16-21-40(57)6)45-23-17-22-43(33-45)59(10,11)12/h15-29,32-36H,30-31H2,1-14H3
• InChIKey: DGLPYDODQISMJJ-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.20
LogP ≤ 5	17.70
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 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 166008071) is 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 Cc1cccc(C)c1N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)C)c2ccc3c(N(c4cccc(C(C)(C)C)c4)c4c(C)cccc4C)cc4c5c(cc1c2c35)C(C)(C)CC4.

What is the InChIKey of 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 DGLPYDODQISMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66N2/c1-36(2)48-35-52(61(56-37(3)18-15-19-38(56)4)44-26-24-42(25-27-44)58(7,8)9)49-34-50-53-41(30-31-60(50,13)14)32-51(47-29-28-46(48)54(49)55(47)53)62(57-39(5)20-16-21-40(57)6)45-23-17-22-43(33-45)59(10,11)12/h15-29,32-36H,30-31H2,1-14H3.

What are the key properties of 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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?

9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 815.20 g/mol, XLogP of 17.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-(3-tert-butylphenyl)-2-N-(4-tert-butylphenyl)-2-N,9-N-bis(2,6-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 166008071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).