6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene

C57H48BNO — CID 155637228

IUPAC6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
SMILESCc1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c1O2
InChIInChI=1S/C57H48BNO/c1-35-28-51-53-52(29-35)60-55-47(44-25-17-16-23-42(44)37-20-12-9-13-21-37)30-38(43-24-15-14-22-41(43)36-18-10-8-11-19-36)31-49(55)58(53)48-34-40(57(5,6)7)33-46-45-32-39(56(2,3)4)26-27-50(45)59(51)54(46)48/h8-34H,1-7H3
InChIKeyGGUQNUAPOYDORI-UHFFFAOYSA-N
MW773.83 g/mol
LogP13.29
Rot. Bonds4

About 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene

6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene (PubChem CID 155637228) has the molecular formula C57H48BNO and a molecular weight of 773.83 g/mol. Its IUPAC name is 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene.

Molecular Properties

Compound Name6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
PubChem CID155637228
Molecular FormulaC57H48BNO
Molecular Weight773.83 g/mol
Exact Mass773.38
IUPAC Name6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
SMILESCc1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c1O2
InChIInChI=1S/C57H48BNO/c1-35-28-51-53-52(29-35)60-55-47(44-25-17-16-23-42(44)37-20-12-9-13-21-37)30-38(43-24-15-14-22-41(43)36-18-10-8-11-19-36)31-49(55)58(53)48-34-40(57(5,6)7)33-46-45-32-39(56(2,3)4)26-27-50(45)59(51)54(46)48/h8-34H,1-7H3
InChIKeyGGUQNUAPOYDORI-UHFFFAOYSA-N
XLogP13.29
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.83
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene with MolForge

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Related Compounds

24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 155637331
6,11,17,24-tetratert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;6,11,17-tritert-butyl-24-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;6,11,17-tritert-butyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene;6,11,17-tritert-butyl-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 159920019
17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637216
17-tert-butyl-24-phenyl-6,11-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637122
17-tert-butyl-6,11-diphenyl-24-(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637245
6,11-di(carbazol-9-yl)-17,19,24-tris(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 155637201
6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 155637405
18-tert-butyl-6,11-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637144
11,16,23,37,44,49-hexatert-butyl-30-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9,11,13(55),14(19),15,17,21(54),22,24,27,32,35,37,39(52),41(46),42,44,47(53),48,50-tetracosaene
CID 156621673
24-methyl-6,11,17-triphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637364
24-methyl-6,11,18-triphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637153
17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 155637137

Frequently Asked Questions

What is the IUPAC name of 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?
The IUPAC name of 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene (CID 155637228) is 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene.
What is the SMILES notation for 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?
The canonical SMILES for 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene is Cc1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c1O2.
What is the InChIKey of 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?
The InChIKey is GGUQNUAPOYDORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48BNO/c1-35-28-51-53-52(29-35)60-55-47(44-25-17-16-23-42(44)37-20-12-9-13-21-37)30-38(43-24-15-14-22-41(43)36-18-10-8-11-19-36)31-49(55)58(53)48-34-40(57(5,6)7)33-46-45-32-39(56(2,3)4)26-27-50(45)59(51)54(46)48/h8-34H,1-7H3.
What are the key properties of 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?
6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene has a molecular weight of 773.83 g/mol, XLogP of 13.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-ditert-butyl-24-methyl-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene is sourced from PubChem (CID 155637228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).