7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene

C40H27BN2SSi — CID 174125113

IUPAC7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene
SMILESC[Si]1(C)c2ccccc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)n1c2c-4cccc2c2sc3ccccc3c21
InChIInChI=1S/C40H27BN2SSi/c1-45(2)34-20-9-7-18-31(34)42-32-23-25(24-12-4-3-5-13-24)22-29-26-15-10-16-28-37(26)43(38-27-14-6-8-19-33(27)44-40(28)38)41(36(29)32)30-17-11-21-35(45)39(30)42/h3-23H,1-2H3
InChIKeyBYMGBWUZCSBHDR-UHFFFAOYSA-N
MW606.64 g/mol
LogP8.23
Rot. Bonds1

About 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene

7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene (PubChem CID 174125113) has the molecular formula C40H27BN2SSi and a molecular weight of 606.64 g/mol. Its IUPAC name is 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene.

Molecular Properties

Compound Name7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene
PubChem CID174125113
Molecular FormulaC40H27BN2SSi
Molecular Weight606.64 g/mol
Exact Mass606.18
IUPAC Name7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene
SMILESC[Si]1(C)c2ccccc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)n1c2c-4cccc2c2sc3ccccc3c21
InChIInChI=1S/C40H27BN2SSi/c1-45(2)34-20-9-7-18-31(34)42-32-23-25(24-12-4-3-5-13-24)22-29-26-15-10-16-28-37(26)43(38-27-14-6-8-19-33(27)44-40(28)38)41(36(29)32)30-17-11-21-35(45)39(30)42/h3-23H,1-2H3
InChIKeyBYMGBWUZCSBHDR-UHFFFAOYSA-N
XLogP8.23
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene with MolForge

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Related Compounds

22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-26,33-dioxa-10-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.04,9.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),4,6,8,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
CID 174125876
20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene
CID 174128858
17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
CID 174125116
9,9,27,27-tetramethyl-17-phenyl-2,20-diaza-9-sila-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014887
spiro[9,35-dithia-13,27-diaza-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.03,8.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene-20,9'-fluorene]
CID 174128921
26,26-diphenyl-16-(2,4,6-trimethylphenyl)-2,19-diaza-26-sila-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3,5,7,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene
CID 174125296
15-(2,6-dimethylphenyl)-25,25-dimethyl-2-(4-phenylphenyl)-2,18-diaza-25-sila-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
CID 174016725
15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene
CID 174133268
7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene
CID 174130065
13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene
CID 174129201
17-methyl-7-oxa-32-thia-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
CID 174125048
10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene
CID 174015490

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene?
The IUPAC name of 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene (CID 174125113) is 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene.
What is the SMILES notation for 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene?
The canonical SMILES for 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene is C[Si]1(C)c2ccccc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)n1c2c-4cccc2c2sc3ccccc3c21.
What is the InChIKey of 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene?
The InChIKey is BYMGBWUZCSBHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27BN2SSi/c1-45(2)34-20-9-7-18-31(34)42-32-23-25(24-12-4-3-5-13-24)22-29-26-15-10-16-28-37(26)43(38-27-14-6-8-19-33(27)44-40(28)38)41(36(29)32)30-17-11-21-35(45)39(30)42/h3-23H,1-2H3.
What are the key properties of 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene?
7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene has a molecular weight of 606.64 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-17-phenyl-26-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.027,32.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),27,29,31-hexadecaene is sourced from PubChem (CID 174125113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).