9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine

C59H64N2 — CID 130195357

About 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine

9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine (PubChem CID 130195357) has the molecular formula C59H64N2 and a molecular weight of 801.17 g/mol. Its IUPAC name is 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine.

Molecular Properties

• Compound Name: 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine
• PubChem CID: 130195357
• Molecular Formula: C59H64N2
• Molecular Weight: 801.17 g/mol
• Exact Mass: 800.51
• IUPAC Name: 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine
• SMILES: Cc1cccc(-c2cc3c4c(cc5c(N(c6ccc(C(C)(C)C)cc6)c6c(C)cccc6C)cc(C(C)C)c6ccc2c4c65)C(C)(C)CC3)c1Nc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C59H64N2/c1-35(2)47-34-51(61(56-37(4)17-14-18-38(56)5)43-26-22-41(23-27-43)58(9,10)11)49-33-50-52-39(30-31-59(50,12)13)32-48(45-29-28-44(47)53(49)54(45)52)46-19-15-16-36(3)55(46)60-42-24-20-40(21-25-42)57(6,7)8/h14-29,32-35,60H,30-31H2,1-13H3
• InChIKey: NFAAAAVEXBODFX-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.17
LogP ≤ 5	17.33
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-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine?

The IUPAC name of 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine (CID 130195357) is 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine.

What is the SMILES notation for 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine?

The canonical SMILES for 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine is Cc1cccc(-c2cc3c4c(cc5c(N(c6ccc(C(C)(C)C)cc6)c6c(C)cccc6C)cc(C(C)C)c6ccc2c4c65)C(C)(C)CC3)c1Nc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine?

The InChIKey is NFAAAAVEXBODFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N2/c1-35(2)47-34-51(61(56-37(4)17-14-18-38(56)5)43-26-22-41(23-27-43)58(9,10)11)49-33-50-52-39(30-31-59(50,12)13)32-48(45-29-28-44(47)53(49)54(45)52)46-19-15-16-36(3)55(46)60-42-24-20-40(21-25-42)57(6,7)8/h14-29,32-35,60H,30-31H2,1-13H3.

What are the key properties of 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine?

9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine has a molecular weight of 801.17 g/mol, XLogP of 17.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4-tert-butylanilino)-3-methylphenyl]-N-(4-tert-butylphenyl)-N-(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-octaen-2-amine is sourced from PubChem (CID 130195357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).