23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene

C69H73BN2O — CID 174119187

About 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene

23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene (PubChem CID 174119187) has the molecular formula C69H73BN2O and a molecular weight of 957.17 g/mol. Its IUPAC name is 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene
• PubChem CID: 174119187
• Molecular Formula: C69H73BN2O
• Molecular Weight: 957.17 g/mol
• Exact Mass: 956.58
• IUPAC Name: 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)c2ccccc2-7)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C69H73BN2O/c1-63(2,3)38-21-24-40(25-22-38)72-54-37-56-42(43-33-47-50(36-55(43)73-56)68(13,14)30-28-65(47,7)8)32-44(54)59-60-57(41-19-17-18-20-46(41)69(60,15)16)58-45-34-48-49(67(11,12)29-27-66(48,9)10)35-53(45)71-52-26-23-39(64(4,5)6)31-51(52)70(72)61(59)62(58)71/h17-26,31-37H,27-30H2,1-16H3
• InChIKey: BABFHUPOZLWCRF-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.17
LogP ≤ 5	17.52
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 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene?

The IUPAC name of 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene (CID 174119187) is 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene.

What is the SMILES notation for 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene?

The canonical SMILES for 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)c2ccccc2-7)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene?

The InChIKey is BABFHUPOZLWCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H73BN2O/c1-63(2,3)38-21-24-40(25-22-38)72-54-37-56-42(43-33-47-50(36-55(43)73-56)68(13,14)30-28-65(47,7)8)32-44(54)59-60-57(41-19-17-18-20-46(41)69(60,15)16)58-45-34-48-49(67(11,12)29-27-66(48,9)10)35-53(45)71-52-26-23-39(64(4,5)6)31-51(52)70(72)61(59)62(58)71/h17-26,31-37H,27-30H2,1-16H3.

What are the key properties of 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene?

23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene has a molecular weight of 957.17 g/mol, XLogP of 17.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-19-(4-tert-butylphenyl)-8,8,11,11,31,31,34,34,46,46-decamethyl-15-oxa-19,27-diaza-20-boratridecacyclo[25.20.2.02,18.04,16.05,14.07,12.020,48.021,26.028,37.030,35.038,49.039,47.040,45]nonatetraconta-1(48),2(18),3,5,7(12),13,16,21(26),22,24,28,30(35),36,38(49),39(47),40,42,44-octadecaene is sourced from PubChem (CID 174119187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).