19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene

C53H45BN2O — CID 174121857

About 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene

19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene (PubChem CID 174121857) has the molecular formula C53H45BN2O and a molecular weight of 736.77 g/mol. Its IUPAC name is 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene
• PubChem CID: 174121857
• Molecular Formula: C53H45BN2O
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.36
• IUPAC Name: 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)oc2ccccc24)C(C)(C)c2ccccc2-6)cc1
• InChI: InChI=1S/C53H45BN2O/c1-51(2,3)30-17-20-32(21-18-30)56-46-29-48-40(34-14-10-12-16-47(34)57-48)26-38(46)35-22-23-36-39-27-42-37(33-13-9-11-15-41(33)53(42,7)8)28-45(39)55-44-24-19-31(52(4,5)6)25-43(44)54(56)49(35)50(36)55/h9-29H,1-8H3
• InChIKey: BNIATFJCUGAAHK-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.77
LogP ≤ 5	12.82
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-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene?

The IUPAC name of 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene (CID 174121857) is 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene.

What is the SMILES notation for 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene?

The canonical SMILES for 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)oc2ccccc24)C(C)(C)c2ccccc2-6)cc1.

What is the InChIKey of 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene?

The InChIKey is BNIATFJCUGAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45BN2O/c1-51(2,3)30-17-20-32(21-18-30)56-46-29-48-40(34-14-10-12-16-47(34)57-48)26-38(46)35-22-23-36-39-27-42-37(33-13-9-11-15-41(33)53(42,7)8)28-45(39)55-44-24-19-31(52(4,5)6)25-43(44)54(56)49(35)50(36)55/h9-29H,1-8H3.

What are the key properties of 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene?

19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene has a molecular weight of 736.77 g/mol, XLogP of 12.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene is sourced from PubChem (CID 174121857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).