6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one

C40H39BN2OS — CID 162427581

IUPAC6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one
SMILESCc1cc2c3c4c1n1c5ccccc5c(C(C)(C)C)c1n4-c1cc(C(C)(C)C)cc4c1B3c1c(cc(C(C)(C)C)cc1C4=O)S2
InChIInChI=1S/C40H39BN2OS/c1-20-15-28-33-35-34(20)42-26-14-12-11-13-23(26)30(40(8,9)10)37(42)43(35)27-18-21(38(2,3)4)16-24-31(27)41(33)32-25(36(24)44)17-22(39(5,6)7)19-29(32)45-28/h11-19H,1-10H3
InChIKeySILUSLUAMBLOGX-UHFFFAOYSA-N
MW606.64 g/mol
LogP8.08
Rot. Bonds

About 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one

6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one (PubChem CID 162427581) has the molecular formula C40H39BN2OS and a molecular weight of 606.64 g/mol. Its IUPAC name is 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one.

Molecular Properties

Compound Name6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one
PubChem CID162427581
Molecular FormulaC40H39BN2OS
Molecular Weight606.64 g/mol
Exact Mass606.29
IUPAC Name6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one
SMILESCc1cc2c3c4c1n1c5ccccc5c(C(C)(C)C)c1n4-c1cc(C(C)(C)C)cc4c1B3c1c(cc(C(C)(C)C)cc1C4=O)S2
InChIInChI=1S/C40H39BN2OS/c1-20-15-28-33-35-34(20)42-26-14-12-11-13-23(26)30(40(8,9)10)37(42)43(35)27-18-21(38(2,3)4)16-24-31(27)41(33)32-25(36(24)44)17-22(39(5,6)7)19-29(32)45-28/h11-19H,1-10H3
InChIKeySILUSLUAMBLOGX-UHFFFAOYSA-N
XLogP8.08
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one with MolForge

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Related Compounds

6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane
CID 156855200
24-tert-butyl-21-thia-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 174034846
23,37-ditert-butyl-26,30,34-trithia-20,40-diaza-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(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621657
6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene
CID 162427628
24-tert-butyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034948
8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one
CID 176790309
11-tert-butyl-5,17-di(carbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-thia-4,14,18-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168847289
24-tert-butyl-6,11-dipyridin-3-yl-21-thia-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 174034918
36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene
CID 174125320
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
CID 170537330
11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171423589
24-bromo-6,11-ditert-butyl-21-thia-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 164675943

Frequently Asked Questions

What is the IUPAC name of 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one?
The IUPAC name of 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one (CID 162427581) is 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one.
What is the SMILES notation for 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one?
The canonical SMILES for 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one is Cc1cc2c3c4c1n1c5ccccc5c(C(C)(C)C)c1n4-c1cc(C(C)(C)C)cc4c1B3c1c(cc(C(C)(C)C)cc1C4=O)S2.
What is the InChIKey of 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one?
The InChIKey is SILUSLUAMBLOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39BN2OS/c1-20-15-28-33-35-34(20)42-26-14-12-11-13-23(26)30(40(8,9)10)37(42)43(35)27-18-21(38(2,3)4)16-24-31(27)41(33)32-25(36(24)44)17-22(39(5,6)7)19-29(32)45-28/h11-19H,1-10H3.
What are the key properties of 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one?
6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one has a molecular weight of 606.64 g/mol, XLogP of 8.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,21,27-tritert-butyl-15-methyl-18-thia-4,13-diaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaen-24-one is sourced from PubChem (CID 162427581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).