16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene

C36H35BN2S — CID 174125213

IUPAC16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3N1c3ccccc3Sc3cccc-2c31
InChIInChI=1S/C36H35BN2S/c1-34(2,3)22-20-24-23-12-10-17-30-32(23)39(27-15-6-7-16-29(27)40-30)37-26-14-11-13-25-33(26)38(28(21-22)31(24)37)36(5)19-9-8-18-35(25,36)4/h6-7,10-17,20-21H,8-9,18-19H2,1-5H3
InChIKeyYTSKHKITXUEDSN-UHFFFAOYSA-N
MW538.57 g/mol
LogP8.43
Rot. Bonds

About 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene

16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene (PubChem CID 174125213) has the molecular formula C36H35BN2S and a molecular weight of 538.57 g/mol. Its IUPAC name is 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene.

Molecular Properties

Compound Name16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
PubChem CID174125213
Molecular FormulaC36H35BN2S
Molecular Weight538.57 g/mol
Exact Mass538.26
IUPAC Name16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3N1c3ccccc3Sc3cccc-2c31
InChIInChI=1S/C36H35BN2S/c1-34(2,3)22-20-24-23-12-10-17-30-32(23)39(27-15-6-7-16-29(27)40-30)37-26-14-11-13-25-33(26)38(28(21-22)31(24)37)36(5)19-9-8-18-35(25,36)4/h6-7,10-17,20-21H,8-9,18-19H2,1-5H3
InChIKeyYTSKHKITXUEDSN-UHFFFAOYSA-N
XLogP8.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene with MolForge

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Related Compounds

16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
CID 174123393
7,12,16-trimethyl-24-oxa-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
CID 174014830
16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene
CID 174125123
16-tert-butyl-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,14,16,18(31),26,28,30(32)-nonaene
CID 166014198
4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene
CID 174124853
11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
CID 174014395
4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
CID 170666922
11-tert-butyl-3,8-dimethyl-24-(2-methylphenyl)-19-phenyl-15-(4-phenylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
CID 174123419
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166015192
27-tert-butyl-2-(4-tert-butylphenyl)-19,24-dimethyl-15-(2-methylphenyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,25(31),26,28-undecaene
CID 174127563
16-tert-butyl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclohexane-1,9'-fluorene]-4'-yl-31-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaene
CID 171579317
10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008284

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?
The IUPAC name of 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene (CID 174125213) is 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene.
What is the SMILES notation for 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?
The canonical SMILES for 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3N1c3ccccc3Sc3cccc-2c31.
What is the InChIKey of 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?
The InChIKey is YTSKHKITXUEDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BN2S/c1-34(2,3)22-20-24-23-12-10-17-30-32(23)39(27-15-6-7-16-29(27)40-30)37-26-14-11-13-25-33(26)38(28(21-22)31(24)37)36(5)19-9-8-18-35(25,36)4/h6-7,10-17,20-21H,8-9,18-19H2,1-5H3.
What are the key properties of 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?
16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene has a molecular weight of 538.57 g/mol, XLogP of 8.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-tert-butyl-7,12-dimethyl-24-thia-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene is sourced from PubChem (CID 174125213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).