7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene

C33H29BN2S — CID 147251483

IUPAC7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
SMILESCN1c2cccc3c2B(c2cccc4c2N3C2(C)CCCCC42C)c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C33H29BN2S/c1-32-18-6-7-19-33(32,2)36-25-14-9-13-24-29(25)34(22-12-8-11-21(32)30(22)36)23-16-17-27-28(31(23)35(24)3)20-10-4-5-15-26(20)37-27/h4-5,8-17H,6-7,18-19H2,1-3H3
InChIKeyCMTUFMDGMADUTA-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.71
Rot. Bonds

About 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene

7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene (PubChem CID 147251483) has the molecular formula C33H29BN2S and a molecular weight of 496.49 g/mol. Its IUPAC name is 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene.

Molecular Properties

Compound Name7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
PubChem CID147251483
Molecular FormulaC33H29BN2S
Molecular Weight496.49 g/mol
Exact Mass496.21
IUPAC Name7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
SMILESCN1c2cccc3c2B(c2cccc4c2N3C2(C)CCCCC42C)c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C33H29BN2S/c1-32-18-6-7-19-33(32,2)36-25-14-9-13-24-29(25)34(22-12-8-11-21(32)30(22)36)23-16-17-27-28(31(23)35(24)3)20-10-4-5-15-26(20)37-27/h4-5,8-17H,6-7,18-19H2,1-3H3
InChIKeyCMTUFMDGMADUTA-UHFFFAOYSA-N
XLogP6.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene with MolForge

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Related Compounds

18,23-dimethyl-11-phenyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene
CID 147941700
21-dibenzothiophen-1-yl-3,8,24-trimethyl-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-nonaen-18-amine
CID 164842466
3,8-dimethyl-21-phenyl-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),15,17,19,22(26),23-nonaene
CID 162507672
24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene
CID 166013755
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-tert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2,6-dimethylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
CID 164842208
3,8,21-trimethyl-23,25-diphenyl-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),15,17,19,22(26),23-nonaene
CID 168795942
4-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),22,24,26,30-dodecaen-16-amine
CID 164841980
3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene
CID 162507751
31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine
CID 164770510
7,12-dimethyl-16-phenyl-31-thia-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 174014505
24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-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-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-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-18,24-diamine
CID 174027878

Frequently Asked Questions

What is the IUPAC name of 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?
The IUPAC name of 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene (CID 147251483) is 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene.
What is the SMILES notation for 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?
The canonical SMILES for 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene is CN1c2cccc3c2B(c2cccc4c2N3C2(C)CCCCC42C)c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?
The InChIKey is CMTUFMDGMADUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BN2S/c1-32-18-6-7-19-33(32,2)36-25-14-9-13-24-29(25)34(22-12-8-11-21(32)30(22)36)23-16-17-27-28(31(23)35(24)3)20-10-4-5-15-26(20)37-27/h4-5,8-17H,6-7,18-19H2,1-3H3.
What are the key properties of 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene?
7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene has a molecular weight of 496.49 g/mol, XLogP of 6.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene is sourced from PubChem (CID 147251483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).