16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol

C60H53N3O — CID 176845239

About 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol

16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol (PubChem CID 176845239) has the molecular formula C60H53N3O and a molecular weight of 832.10 g/mol. Its IUPAC name is 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol.

Molecular Properties

• Compound Name: 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol
• PubChem CID: 176845239
• Molecular Formula: C60H53N3O
• Molecular Weight: 832.10 g/mol
• Exact Mass: 831.42
• IUPAC Name: 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol
• SMILES: CC(C)(C)c1cc(-c2nccc3ccccc23)cc(-c2cccc3c2nc2c4c(O)c(C(C)(C)C)cc(C(C)(C)C)c4c4cc5c(cc4n32)C2c3ccccc3C5c3ccccc32)c1
• InChI: InChI=1S/C60H53N3O/c1-58(2,3)36-28-34(27-35(29-36)54-37-18-11-10-17-33(37)25-26-61-54)38-23-16-24-48-55(38)62-57-53-52(46(59(4,5)6)32-47(56(53)64)60(7,8)9)45-30-43-44(31-49(45)63(48)57)51-41-21-14-12-19-39(41)50(43)40-20-13-15-22-42(40)51/h10-32,50-51,64H,1-9H3
• InChIKey: XRJBDNGUXWWGSB-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 50.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.10
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol?

The IUPAC name of 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol (CID 176845239) is 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol.

What is the SMILES notation for 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol?

The canonical SMILES for 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol is CC(C)(C)c1cc(-c2nccc3ccccc23)cc(-c2cccc3c2nc2c4c(O)c(C(C)(C)C)cc(C(C)(C)C)c4c4cc5c(cc4n32)C2c3ccccc3C5c3ccccc32)c1.

What is the InChIKey of 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol?

The InChIKey is XRJBDNGUXWWGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53N3O/c1-58(2,3)36-28-34(27-35(29-36)54-37-18-11-10-17-33(37)25-26-61-54)38-23-16-24-48-55(38)62-57-53-52(46(59(4,5)6)32-47(56(53)64)60(7,8)9)45-30-43-44(31-49(45)63(48)57)51-41-21-14-12-19-39(41)50(43)40-20-13-15-22-42(40)51/h10-32,50-51,64H,1-9H3.

What are the key properties of 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol?

16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol has a molecular weight of 832.10 g/mol, XLogP of 15.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,18-ditert-butyl-10-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-5,12-diazanonacyclo[21.6.6.02,22.04,20.05,13.06,11.014,19.024,29.030,35]pentatriaconta-2(22),3,6,8,10,12,14(19),15,17,20,24,26,28,30,32,34-hexadecaen-15-ol is sourced from PubChem (CID 176845239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).