3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene

C40H31BN2S2 — CID 170666856

IUPAC3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene
SMILESCC12CCCCC1(C)N1c3ccc4c(c3)N(c3ccccc3Sc3cccc2c31)c1cccc2c1B4c1sc3ccccc3c1-2
InChIInChI=1S/C40H31BN2S2/c1-39-21-7-8-22-40(39,2)43-24-19-20-28-31(23-24)42(29-14-4-6-17-33(29)44-34-18-10-13-27(39)37(34)43)30-15-9-12-26-35-25-11-3-5-16-32(25)45-38(35)41(28)36(26)30/h3-6,9-20,23H,7-8,21-22H2,1-2H3
InChIKeyOFBLFWNOCLVJDZ-UHFFFAOYSA-N
MW614.65 g/mol
LogP9.39
Rot. Bonds

About 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene

3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene (PubChem CID 170666856) has the molecular formula C40H31BN2S2 and a molecular weight of 614.65 g/mol. Its IUPAC name is 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene.

Molecular Properties

Compound Name3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene
PubChem CID170666856
Molecular FormulaC40H31BN2S2
Molecular Weight614.65 g/mol
Exact Mass614.20
IUPAC Name3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene
SMILESCC12CCCCC1(C)N1c3ccc4c(c3)N(c3ccccc3Sc3cccc2c31)c1cccc2c1B4c1sc3ccccc3c1-2
InChIInChI=1S/C40H31BN2S2/c1-39-21-7-8-22-40(39,2)43-24-19-20-28-31(23-24)42(29-14-4-6-17-33(29)44-34-18-10-13-27(39)37(34)43)30-15-9-12-26-35-25-11-3-5-16-32(25)45-38(35)41(28)36(26)30/h3-6,9-20,23H,7-8,21-22H2,1-2H3
InChIKeyOFBLFWNOCLVJDZ-UHFFFAOYSA-N
XLogP9.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene 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
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
24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene
CID 170666920
25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene
CID 170666783
5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene
CID 153498602
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
4-tert-butyl-17-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163761766
17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163436033
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
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
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
18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-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 164842238

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene?
The IUPAC name of 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene (CID 170666856) is 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene.
What is the SMILES notation for 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene?
The canonical SMILES for 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene is CC12CCCCC1(C)N1c3ccc4c(c3)N(c3ccccc3Sc3cccc2c31)c1cccc2c1B4c1sc3ccccc3c1-2.
What is the InChIKey of 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene?
The InChIKey is OFBLFWNOCLVJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BN2S2/c1-39-21-7-8-22-40(39,2)43-24-19-20-28-31(23-24)42(29-14-4-6-17-33(29)44-34-18-10-13-27(39)37(34)43)30-15-9-12-26-35-25-11-3-5-16-32(25)45-38(35)41(28)36(26)30/h3-6,9-20,23H,7-8,21-22H2,1-2H3.
What are the key properties of 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene?
3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene has a molecular weight of 614.65 g/mol, XLogP of 9.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-14,34-dithia-2,21-diaza-36-boraundecacyclo[19.18.2.12,9.122,26.03,8.015,20.027,35.028,33.037,41.013,43.036,42]tritetraconta-1(40),9(43),10,12,15,17,19,22,24,26(42),27(35),28,30,32,37(41),38-hexadecaene is sourced from PubChem (CID 170666856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).