19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene

C45H45BN2O — CID 164842361

About 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene

19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene (PubChem CID 164842361) has the molecular formula C45H45BN2O and a molecular weight of 640.68 g/mol. Its IUPAC name is 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene.

Molecular Properties

• Compound Name: 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
• PubChem CID: 164842361
• Molecular Formula: C45H45BN2O
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.36
• IUPAC Name: 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc3oc4ccccc4c3c1N2c1c(C)cc(C(C)(C)C)cc1C
• InChI: InChI=1S/C45H45BN2O/c1-26-22-34-39-35(23-26)48-41-31(44(7)20-11-12-21-45(44,48)8)15-13-16-32(41)46(39)33-18-19-37-38(30-14-9-10-17-36(30)49-37)42(33)47(34)40-27(2)24-29(25-28(40)3)43(4,5)6/h9-10,13-19,22-25H,11-12,20-21H2,1-8H3
• InChIKey: ZMABWFWNXVCXEB-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
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 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?

The IUPAC name of 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene (CID 164842361) is 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene.

What is the SMILES notation for 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?

The canonical SMILES for 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc3oc4ccccc4c3c1N2c1c(C)cc(C(C)(C)C)cc1C.

What is the InChIKey of 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?

The InChIKey is ZMABWFWNXVCXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45BN2O/c1-26-22-34-39-35(23-26)48-41-31(44(7)20-11-12-21-45(44,48)8)15-13-16-32(41)46(39)33-18-19-37-38(30-14-9-10-17-36(30)49-37)42(33)47(34)40-27(2)24-29(25-28(40)3)43(4,5)6/h9-10,13-19,22-25H,11-12,20-21H2,1-8H3.

What are the key properties of 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?

19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene has a molecular weight of 640.68 g/mol, XLogP of 10.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene is sourced from PubChem (CID 164842361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).