11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol

C49H45BN2O — CID 174132296

About 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol

11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol (PubChem CID 174132296) has the molecular formula C49H45BN2O and a molecular weight of 688.72 g/mol. Its IUPAC name is 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol.

Molecular Properties

• Compound Name: 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol
• PubChem CID: 174132296
• Molecular Formula: C49H45BN2O
• Molecular Weight: 688.72 g/mol
• Exact Mass: 688.36
• IUPAC Name: 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C4(c3ccccc3)c3ccccc3)c3cc(O)cc-2c31
• InChI: InChI=1S/C49H45BN2O/c1-46(2,3)33-27-36-35-29-34(53)30-42-43(35)50(52-44(36)39(28-33)47(4)25-14-15-26-48(47,52)5)40-23-16-22-38-45(40)51(42)41-24-13-12-21-37(41)49(38,31-17-8-6-9-18-31)32-19-10-7-11-20-32/h6-13,16-24,27-30,53H,14-15,25-26H2,1-5H3
• InChIKey: GLOIHGWTVQAYHU-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.72
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol?

The IUPAC name of 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol (CID 174132296) is 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol.

What is the SMILES notation for 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol?

The canonical SMILES for 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C4(c3ccccc3)c3ccccc3)c3cc(O)cc-2c31.

What is the InChIKey of 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol?

The InChIKey is GLOIHGWTVQAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45BN2O/c1-46(2,3)33-27-36-35-29-34(53)30-42-43(35)50(52-44(36)39(28-33)47(4)25-14-15-26-48(47,52)5)40-23-16-22-38-45(40)51(42)41-24-13-12-21-37(41)49(38,31-17-8-6-9-18-31)32-19-10-7-11-20-32/h6-13,16-24,27-30,53H,14-15,25-26H2,1-5H3.

What are the key properties of 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol?

11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol has a molecular weight of 688.72 g/mol, XLogP of 10.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaen-16-ol is sourced from PubChem (CID 174132296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).