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

C40H31BN2S — CID 174014505

IUPAC7,12-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
SMILESCC12CCCCC1(C)N1c3cc(-c4ccccc4)cc4c3B(c3cccc2c31)n1c2sc3ccccc3c2c2cccc-4c21
InChIInChI=1S/C40H31BN2S/c1-39-20-8-9-21-40(39,2)42-32-23-25(24-12-4-3-5-13-24)22-29-26-15-10-16-28-34-27-14-6-7-19-33(27)44-38(34)43(36(26)28)41(35(29)32)31-18-11-17-30(39)37(31)42/h3-7,10-19,22-23H,8-9,20-21H2,1-2H3
InChIKeyOZEKNFZGYQWGBJ-UHFFFAOYSA-N
MW582.58 g/mol
LogP9.37
Rot. Bonds1

About 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

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 (PubChem CID 174014505) has the molecular formula C40H31BN2S and a molecular weight of 582.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,12-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
PubChem CID174014505
Molecular FormulaC40H31BN2S
Molecular Weight582.58 g/mol
Exact Mass582.23
IUPAC Name7,12-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
SMILESCC12CCCCC1(C)N1c3cc(-c4ccccc4)cc4c3B(c3cccc2c31)n1c2sc3ccccc3c2c2cccc-4c21
InChIInChI=1S/C40H31BN2S/c1-39-20-8-9-21-40(39,2)42-32-23-25(24-12-4-3-5-13-24)22-29-26-15-10-16-28-34-27-14-6-7-19-33(27)44-38(34)43(36(26)28)41(35(29)32)31-18-11-17-30(39)37(31)42/h3-7,10-19,22-23H,8-9,20-21H2,1-2H3
InChIKeyOZEKNFZGYQWGBJ-UHFFFAOYSA-N
XLogP9.37
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7,12-dimethyl-N,N-diphenyl-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-tridecaen-16-amine
CID 174015028
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
7,12-dimethyl-N,N-diphenyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaen-16-amine
CID 174016926
37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene
CID 174015310
16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene
CID 174136448
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
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
22-(4-tert-butyl-2-phenylphenyl)-19-phenyl-4,26,33-trithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
CID 174125890
18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
CID 174125445
18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene
CID 174127511
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCCCC1(C)N1c3cc(-c4ccccc4)cc4c3B(c3cccc2c31)n1c2sc3ccccc3c2c2cccc-4c21.
What is the InChIKey of 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?
The InChIKey is OZEKNFZGYQWGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BN2S/c1-39-20-8-9-21-40(39,2)42-32-23-25(24-12-4-3-5-13-24)22-29-26-15-10-16-28-34-27-14-6-7-19-33(27)44-38(34)43(36(26)28)41(35(29)32)31-18-11-17-30(39)37(31)42/h3-7,10-19,22-23H,8-9,20-21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 582.58 g/mol, XLogP of 9.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174014505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).