20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene

C61H59BN2O — CID 174118706

About 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene

20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene (PubChem CID 174118706) has the molecular formula C61H59BN2O and a molecular weight of 846.97 g/mol. Its IUPAC name is 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene.

Molecular Properties

• Compound Name: 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene
• PubChem CID: 174118706
• Molecular Formula: C61H59BN2O
• Molecular Weight: 846.97 g/mol
• Exact Mass: 846.47
• IUPAC Name: 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(c(c3c64)-c3cc(C(C)(C)C)ccc32)-c2ccccc2C8(C)C)C(C)(C)CCC7(C)C)oc2ccccc25)cc1
• InChI: InChI=1S/C61H59BN2O/c1-57(2,3)34-21-24-36(25-22-34)64-46-26-23-35(58(4,5)6)29-40(46)52-51-38-18-13-15-19-42(38)61(11,12)54(51)53-41-30-43-44(60(9,10)28-27-59(43,7)8)32-47(41)63-48-33-50-39(37-17-14-16-20-49(37)65-50)31-45(48)62(64)55(52)56(53)63/h13-26,29-33H,27-28H2,1-12H3
• InChIKey: DGMNIIABSLFYOG-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.97
LogP ≤ 5	15.17
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 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene?

The IUPAC name of 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene (CID 174118706) is 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene.

What is the SMILES notation for 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene?

The canonical SMILES for 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(c(c3c64)-c3cc(C(C)(C)C)ccc32)-c2ccccc2C8(C)C)C(C)(C)CCC7(C)C)oc2ccccc25)cc1.

What is the InChIKey of 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene?

The InChIKey is DGMNIIABSLFYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59BN2O/c1-57(2,3)34-21-24-36(25-22-34)64-46-26-23-35(58(4,5)6)29-40(46)52-51-38-18-13-15-19-42(38)61(11,12)54(51)53-41-30-43-44(60(9,10)28-27-59(43,7)8)32-47(41)63-48-33-50-39(37-17-14-16-20-49(37)65-50)31-45(48)62(64)55(52)56(53)63/h13-26,29-33H,27-28H2,1-12H3.

What are the key properties of 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene?

20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene has a molecular weight of 846.97 g/mol, XLogP of 15.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-16-(4-tert-butylphenyl)-31,31,37,37,40,40-hexamethyl-5-oxa-1,16-diaza-15-boradodecacyclo[21.20.2.02,14.04,12.06,11.015,45.017,22.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(12),6,8,10,13,17(22),18,20,23(45),24(32),25,27,29,33(44),34,36(41),42-octadecaene is sourced from PubChem (CID 174118706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).