16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene

C57H63BN2O — CID 171418043

About 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene

16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene (PubChem CID 171418043) has the molecular formula C57H63BN2O and a molecular weight of 802.96 g/mol. Its IUPAC name is 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene
• PubChem CID: 171418043
• Molecular Formula: C57H63BN2O
• Molecular Weight: 802.96 g/mol
• Exact Mass: 802.50
• IUPAC Name: 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene
• SMILES: Cc1ccc2oc3cc4c5c(c3c2c1)-c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n(c12)B5c1ccc(C(C)(C)C)cc1N4c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C57H63BN2O/c1-32-17-22-47-41(23-32)49-48(61-47)31-46-51-50(49)42-29-37(57(14,15)16)28-40-39-27-33(53(2,3)4)19-21-44(39)60(52(40)42)58(51)43-20-18-34(54(5,6)7)30-45(43)59(46)38-25-35(55(8,9)10)24-36(26-38)56(11,12)13/h17-31H,1-16H3
• InChIKey: PHNAVRDWDLHVTE-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.96
LogP ≤ 5	14.91
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 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene?

The IUPAC name of 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene (CID 171418043) is 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene.

What is the SMILES notation for 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene?

The canonical SMILES for 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene is Cc1ccc2oc3cc4c5c(c3c2c1)-c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n(c12)B5c1ccc(C(C)(C)C)cc1N4c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene?

The InChIKey is PHNAVRDWDLHVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63BN2O/c1-32-17-22-47-41(23-32)49-48(61-47)31-46-51-50(49)42-29-37(57(14,15)16)28-40-39-27-33(53(2,3)4)19-21-44(39)60(52(40)42)58(51)43-20-18-34(54(5,6)7)30-45(43)59(46)38-25-35(55(8,9)10)24-36(26-38)56(11,12)13/h17-31H,1-16H3.

What are the key properties of 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene?

16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene has a molecular weight of 802.96 g/mol, XLogP of 14.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene is sourced from PubChem (CID 171418043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).