9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine

C60H66N2 — CID 130195263

About 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine

9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine (PubChem CID 130195263) has the molecular formula C60H66N2 and a molecular weight of 815.20 g/mol. Its IUPAC name is 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine.

Molecular Properties

• Compound Name: 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine
• PubChem CID: 130195263
• Molecular Formula: C60H66N2
• Molecular Weight: 815.20 g/mol
• Exact Mass: 814.52
• IUPAC Name: 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine
• SMILES: Cc1ccc(C)c(Nc2cc(C(C)(C)C)ccc2-c2cc3c4c(cc5c(N(c6ccccc6C)c6cc(C(C)(C)C)ccc6C)cc(C(C)C)c6ccc2c4c65)C(C)(C)CC3)c1
• InChI: InChI=1S/C60H66N2/c1-35(2)46-34-54(62(52-18-16-15-17-38(52)5)53-32-42(59(10,11)12)22-21-39(53)6)48-33-49-55-40(27-28-60(49,13)14)30-47(45-26-25-44(46)56(48)57(45)55)43-24-23-41(58(7,8)9)31-51(43)61-50-29-36(3)19-20-37(50)4/h15-26,29-35,61H,27-28H2,1-14H3
• InChIKey: ORYIJUKUPRHDSO-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• 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	17.64
H-Bond Donors ≤ 5	1
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-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine?

The IUPAC name of 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine (CID 130195263) is 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine.

What is the SMILES notation for 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine?

The canonical SMILES for 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine is Cc1ccc(C)c(Nc2cc(C(C)(C)C)ccc2-c2cc3c4c(cc5c(N(c6ccccc6C)c6cc(C(C)(C)C)ccc6C)cc(C(C)C)c6ccc2c4c65)C(C)(C)CC3)c1.

What is the InChIKey of 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine?

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

What are the key properties of 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine?

9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine has a molecular weight of 815.20 g/mol, XLogP of 17.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-tert-butyl-2-(2,5-dimethylanilino)phenyl]-N-(5-tert-butyl-2-methylphenyl)-14,14-dimethyl-N-(2-methylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaen-2-amine is sourced from PubChem (CID 130195263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).