6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine

C59H49N3 — CID 90207482

About 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine

6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine (PubChem CID 90207482) has the molecular formula C59H49N3 and a molecular weight of 800.06 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine.

Molecular Properties

• Compound Name: 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine
• PubChem CID: 90207482
• Molecular Formula: C59H49N3
• Molecular Weight: 800.06 g/mol
• Exact Mass: 799.39
• IUPAC Name: 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine
• SMILES: Cc1cccc(-c2cc3cc(-c4ccc(C(C)(C)C)cc4)c4cc(-c5cccc(C)n5)cc5c6c(c(c2)c3c45)-c2ccc(N(c3ccccc3)c3ccccc3)cc2C6(C)C)n1
• InChI: InChI=1S/C59H49N3/c1-36-16-14-22-52(60-36)39-30-41-34-47(38-24-26-42(27-25-38)58(3,4)5)48-31-40(53-23-15-17-37(2)61-53)33-50-55(48)54(41)49(32-39)56-46-29-28-45(35-51(46)59(6,7)57(50)56)62(43-18-10-8-11-19-43)44-20-12-9-13-21-44/h8-35H,1-7H3
• InChIKey: XSDAOCNDODHAIZ-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.06
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine?

The IUPAC name of 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine (CID 90207482) is 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine.

What is the SMILES notation for 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine?

The canonical SMILES for 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine is Cc1cccc(-c2cc3cc(-c4ccc(C(C)(C)C)cc4)c4cc(-c5cccc(C)n5)cc5c6c(c(c2)c3c45)-c2ccc(N(c3ccccc3)c3ccccc3)cc2C6(C)C)n1.

What is the InChIKey of 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine?

The InChIKey is XSDAOCNDODHAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49N3/c1-36-16-14-22-52(60-36)39-30-41-34-47(38-24-26-42(27-25-38)58(3,4)5)48-31-40(53-23-15-17-37(2)61-53)33-50-55(48)54(41)49(32-39)56-46-29-28-45(35-51(46)59(6,7)57(50)56)62(43-18-10-8-11-19-43)44-20-12-9-13-21-44/h8-35H,1-7H3.

What are the key properties of 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine?

6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine has a molecular weight of 800.06 g/mol, XLogP of 16.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butylphenyl)-20,20-dimethyl-3,10-bis(6-methyl-2-pyridinyl)-N,N-diphenylhexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8,10,12(23),13(21),14(19),15,17-undecaen-17-amine is sourced from PubChem (CID 90207482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).