28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene

C55H58BNO2 — CID 171750731

IUPAC28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene
SMILESCC(C)(C)c1ccc(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2cc(C(C)(C)C)ccc2O3)c2cc3c(cc2n5-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCC3)cc1
InChIInChI=1S/C55H58BNO2/c1-52(2,3)36-18-16-32(17-19-36)35-24-49-51-50(25-35)59-48-31-46-42(30-44(48)56(51)43-29-37(53(4,5)6)20-21-47(43)58-49)41-22-33-14-13-15-34(33)23-45(41)57(46)40-27-38(54(7,8)9)26-39(28-40)55(10,11)12/h16-31H,13-15H2,1-12H3
InChIKeyHWYIFQCSKKIOHD-UHFFFAOYSA-N
MW775.89 g/mol
LogP12.86
Rot. Bonds2

About 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene

28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene (PubChem CID 171750731) has the molecular formula C55H58BNO2 and a molecular weight of 775.89 g/mol. Its IUPAC name is 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene.

Molecular Properties

Compound Name28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene
PubChem CID171750731
Molecular FormulaC55H58BNO2
Molecular Weight775.89 g/mol
Exact Mass775.46
IUPAC Name28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene
SMILESCC(C)(C)c1ccc(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2cc(C(C)(C)C)ccc2O3)c2cc3c(cc2n5-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCC3)cc1
InChIInChI=1S/C55H58BNO2/c1-52(2,3)36-18-16-32(17-19-36)35-24-49-51-50(25-35)59-48-31-46-42(30-44(48)56(51)43-29-37(53(4,5)6)20-21-47(43)58-49)41-22-33-14-13-15-34(33)23-45(41)57(46)40-27-38(54(7,8)9)26-39(28-40)55(10,11)12/h16-31H,13-15H2,1-12H3
InChIKeyHWYIFQCSKKIOHD-UHFFFAOYSA-N
XLogP12.86
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.89
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene with MolForge

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Related Compounds

11,39-ditert-butyl-25-phenyl-15,21,29,35-tetraoxa-25-aza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
CID 160722890
18-(4-carbazol-9-ylphenyl)-11,25-diphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144879554
9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole
CID 167634808
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
11,18,25-triphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144878752
[4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenylgermane
CID 169031111
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-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-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
CID 170546528
5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene
CID 171750917
7,11,25,29-tetraphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene
CID 144879372
18,25,29-triphenyl-11,15,21-trioxa-25-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26(31),27,29,33-pentadecaene
CID 144878922

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene?
The IUPAC name of 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene (CID 171750731) is 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene.
What is the SMILES notation for 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene?
The canonical SMILES for 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2cc(C(C)(C)C)ccc2O3)c2cc3c(cc2n5-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCC3)cc1.
What is the InChIKey of 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene?
The InChIKey is HWYIFQCSKKIOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58BNO2/c1-52(2,3)36-18-16-32(17-19-36)35-24-49-51-50(25-35)59-48-31-46-42(30-44(48)56(51)43-29-37(53(4,5)6)20-21-47(43)58-49)41-22-33-14-13-15-34(33)23-45(41)57(46)40-27-38(54(7,8)9)26-39(28-40)55(10,11)12/h16-31H,13-15H2,1-12H3.
What are the key properties of 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene?
28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene has a molecular weight of 775.89 g/mol, XLogP of 12.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-21-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18,24-dioxa-14-aza-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.07,11.023,31.025,30]hentriaconta-2,4(15),5(13),6,11,16,19,21,23(31),25(30),26,28-dodecaene is sourced from PubChem (CID 171750731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).