33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene

C43H35BN2O — CID 174126300

About 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene

33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene (PubChem CID 174126300) has the molecular formula C43H35BN2O and a molecular weight of 606.58 g/mol. Its IUPAC name is 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene.

Molecular Properties

• Compound Name: 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene
• PubChem CID: 174126300
• Molecular Formula: C43H35BN2O
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.28
• IUPAC Name: 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cccc(c43)-c3cc4c(cc32)oc2ccccc24)cc1
• InChI: InChI=1S/C43H35BN2O/c1-42(2,3)26-20-22-27(23-21-26)46-37-25-39-31(28-12-6-9-19-38(28)47-39)24-30(37)29-13-10-18-36-40(29)44(46)34-16-11-15-33-41(34)45(36)35-17-8-7-14-32(35)43(33,4)5/h6-25H,1-5H3
• InChIKey: TULUPYYBTOUHGP-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	10.23
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 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene?

The IUPAC name of 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene (CID 174126300) is 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene.

What is the SMILES notation for 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene?

The canonical SMILES for 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene is CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cccc(c43)-c3cc4c(cc32)oc2ccccc24)cc1.

What is the InChIKey of 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene?

The InChIKey is TULUPYYBTOUHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BN2O/c1-42(2,3)26-20-22-27(23-21-26)46-37-25-39-31(28-12-6-9-19-38(28)47-39)24-30(37)29-13-10-18-36-40(29)44(46)34-16-11-15-33-41(34)45(36)35-17-8-7-14-32(35)43(33,4)5/h6-25H,1-5H3.

What are the key properties of 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene?

33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene has a molecular weight of 606.58 g/mol, XLogP of 10.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(4-tert-butylphenyl)-7,7-dimethyl-29-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene is sourced from PubChem (CID 174126300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).