5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene

C43H31BN2S — CID 174015166

IUPAC5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
SMILESCC1(C)c2ccccc2Sc2cc3c(cc21)-c1c2c(cc4ccccc14)N(c1ccccc1)c1ccccc1B2N3c1ccccc1
InChIInChI=1S/C43H31BN2S/c1-43(2)33-21-11-14-24-39(33)47-40-27-37-32(26-34(40)43)41-31-20-10-9-15-28(31)25-38-42(41)44(46(37)30-18-7-4-8-19-30)35-22-12-13-23-36(35)45(38)29-16-5-3-6-17-29/h3-27H,1-2H3
InChIKeyUITUMHLJBXJUQG-UHFFFAOYSA-N
MW618.61 g/mol
LogP10.34
Rot. Bonds2

About 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene

5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene (PubChem CID 174015166) has the molecular formula C43H31BN2S and a molecular weight of 618.61 g/mol. Its IUPAC name is 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene.

Molecular Properties

Compound Name5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
PubChem CID174015166
Molecular FormulaC43H31BN2S
Molecular Weight618.61 g/mol
Exact Mass618.23
IUPAC Name5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
SMILESCC1(C)c2ccccc2Sc2cc3c(cc21)-c1c2c(cc4ccccc14)N(c1ccccc1)c1ccccc1B2N3c1ccccc1
InChIInChI=1S/C43H31BN2S/c1-43(2)33-21-11-14-24-39(33)47-40-27-37-32(26-34(40)43)41-31-20-10-9-15-28(31)25-38-42(41)44(46(37)30-18-7-4-8-19-30)35-22-12-13-23-36(35)45(38)29-16-5-3-6-17-29/h3-27H,1-2H3
InChIKeyUITUMHLJBXJUQG-UHFFFAOYSA-N
XLogP10.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene with MolForge

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Related Compounds

16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
CID 174015168
16,24-diphenyl-5-oxa-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
CID 174015161
5,5,8,8-tetramethyl-12,35-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-thia-12,35-diaza-1-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.022,34.024,32.025,30]hexatriaconta-2,4(9),10,13,15,17,19,21(36),22(34),23,25,27,29,32-tetradecaene
CID 174017081
21,21,24,24-tetramethyl-12-phenyl-16-(4-phenylphenyl)-28-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,28-diaza-17-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1,3,5,7,9(29),10(15),11,13,18,20(25),26-undecaene
CID 174126029
24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene
CID 174137817
3,3,20,20-tetramethyl-27-phenyl-37-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene
CID 174140052
18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114044
9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene
CID 174132809
25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-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 174015515
26-phenyl-10-oxa-2,26-diaza-1-boranonacyclo[15.15.1.12,12.03,11.04,9.018,23.025,33.027,32.016,34]tetratriaconta-3(11),4,6,8,12(34),13,15,17(33),18,20,22,24,27,29,31-pentadecaene
CID 174126536
20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene
CID 174016740
27-(4-tert-butylphenyl)-20,20-dimethyl-3-oxa-37-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene
CID 174130486

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?
The IUPAC name of 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene (CID 174015166) is 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene.
What is the SMILES notation for 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?
The canonical SMILES for 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene is CC1(C)c2ccccc2Sc2cc3c(cc21)-c1c2c(cc4ccccc14)N(c1ccccc1)c1ccccc1B2N3c1ccccc1.
What is the InChIKey of 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?
The InChIKey is UITUMHLJBXJUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31BN2S/c1-43(2)33-21-11-14-24-39(33)47-40-27-37-32(26-34(40)43)41-31-20-10-9-15-28(31)25-38-42(41)44(46(37)30-18-7-4-8-19-30)35-22-12-13-23-36(35)45(38)29-16-5-3-6-17-29/h3-27H,1-2H3.
What are the key properties of 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?
5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene has a molecular weight of 618.61 g/mol, XLogP of 10.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-16,24-diphenyl-12-thia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene is sourced from PubChem (CID 174015166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).