4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene

C44H37BN2O — CID 168775632

About 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene

4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene (PubChem CID 168775632) has the molecular formula C44H37BN2O and a molecular weight of 620.61 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
• PubChem CID: 168775632
• Molecular Formula: C44H37BN2O
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.30
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5oc6ccccc6c5c42)-c2cccc4c5ccccc5n3c24)cc1
• InChI: InChI=1S/C44H37BN2O/c1-43(2,3)26-18-21-28(22-19-26)46-36-23-20-27(44(4,5)6)24-34(36)45-40-33(25-38-39(42(40)46)32-13-8-10-17-37(32)48-38)31-15-11-14-30-29-12-7-9-16-35(29)47(45)41(30)31/h7-25H,1-6H3
• InChIKey: UCBHWJNGVJLROY-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	10.71
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 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene (CID 168775632) is 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5oc6ccccc6c5c42)-c2cccc4c5ccccc5n3c24)cc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The InChIKey is UCBHWJNGVJLROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN2O/c1-43(2,3)26-18-21-28(22-19-26)46-36-23-20-27(44(4,5)6)24-34(36)45-40-33(25-38-39(42(40)46)32-13-8-10-17-37(32)48-38)31-15-11-14-30-29-12-7-9-16-35(29)47(45)41(30)31/h7-25H,1-6H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene has a molecular weight of 620.61 g/mol, XLogP of 10.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene is sourced from PubChem (CID 168775632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).