27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene

C67H57BN2O2 — CID 174121995

IUPAC27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene
SMILESC=C1C=C(c2ccccc2)Oc2cc3c(cc21)B1c2c(ccc4c5cc6c(cc5n-3c24)-c2ccccc2C6(C)C)-c2cc3c(cc2N1c1ccc(C(C)(C)C)cc1)oc1cc2c(cc13)C(C)(C)CCC2(C)C
InChIInChI=1S/C67H57BN2O2/c1-37-28-58(38-16-12-11-13-17-38)71-60-36-57-54(32-44(37)60)68-62-42(24-25-43-47-30-51-45(33-55(47)69(57)63(43)62)41-18-14-15-19-50(41)67(51,9)10)46-29-48-49-31-52-53(66(7,8)27-26-65(52,5)6)34-59(49)72-61(48)35-56(46)70(68)40-22-20-39(21-23-40)64(2,3)4/h11-25,28-36H,1,26-27H2,2-10H3
InChIKeyOBJOURABCVIHAT-UHFFFAOYSA-N
MW933.02 g/mol
LogP16.32
Rot. Bonds2

About 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene

27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene (PubChem CID 174121995) has the molecular formula C67H57BN2O2 and a molecular weight of 933.02 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene.

Molecular Properties

Compound Name27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene
PubChem CID174121995
Molecular FormulaC67H57BN2O2
Molecular Weight933.02 g/mol
Exact Mass932.45
IUPAC Name27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene
SMILESC=C1C=C(c2ccccc2)Oc2cc3c(cc21)B1c2c(ccc4c5cc6c(cc5n-3c24)-c2ccccc2C6(C)C)-c2cc3c(cc2N1c1ccc(C(C)(C)C)cc1)oc1cc2c(cc13)C(C)(C)CCC2(C)C
InChIInChI=1S/C67H57BN2O2/c1-37-28-58(38-16-12-11-13-17-38)71-60-36-57-54(32-44(37)60)68-62-42(24-25-43-47-30-51-45(33-55(47)69(57)63(43)62)41-18-14-15-19-50(41)67(51,9)10)46-29-48-49-31-52-53(66(7,8)27-26-65(52,5)6)34-59(49)72-61(48)35-56(46)70(68)40-22-20-39(21-23-40)64(2,3)4/h11-25,28-36H,1,26-27H2,2-10H3
InChIKeyOBJOURABCVIHAT-UHFFFAOYSA-N
XLogP16.32
TPSA30.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.02
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene?
The IUPAC name of 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene (CID 174121995) is 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene.
What is the SMILES notation for 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene?
The canonical SMILES for 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene is C=C1C=C(c2ccccc2)Oc2cc3c(cc21)B1c2c(ccc4c5cc6c(cc5n-3c24)-c2ccccc2C6(C)C)-c2cc3c(cc2N1c1ccc(C(C)(C)C)cc1)oc1cc2c(cc13)C(C)(C)CCC2(C)C.
What is the InChIKey of 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene?
The InChIKey is OBJOURABCVIHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57BN2O2/c1-37-28-58(38-16-12-11-13-17-38)71-60-36-57-54(32-44(37)60)68-62-42(24-25-43-47-30-51-45(33-55(47)69(57)63(43)62)41-18-14-15-19-50(41)67(51,9)10)46-29-48-49-31-52-53(66(7,8)27-26-65(52,5)6)34-59(49)72-61(48)35-56(46)70(68)40-22-20-39(21-23-40)64(2,3)4/h11-25,28-36H,1,26-27H2,2-10H3.
What are the key properties of 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene?
27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene has a molecular weight of 933.02 g/mol, XLogP of 16.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(4-tert-butylphenyl)-5,5,35,35,38,38-hexamethyl-22-methylidene-20-phenyl-19,31-dioxa-15,27-diaza-26-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,48.016,25.018,23.028,44.030,42.032,41.034,39.045,49]nonatetraconta-1(48),2,4(12),6,8,10,13,16,18(23),20,24,28(44),29,32,34(39),40,42,45(49),46-nonadecaene is sourced from PubChem (CID 174121995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).