35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene

C42H25BN2S — CID 140835031

IUPAC35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4sc5cc6c(cc5c4cc32)B2c3ccccc3-c3ccccc3N2c2ccccc2-6)cc1
InChIInChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-37-19-9-5-17-30(37)32-25-42-34(23-40(32)44)33-22-36-31(24-41(33)46-42)29-16-7-11-21-39(29)45-38-20-10-6-15-28(38)27-14-4-8-18-35(27)43(36)45/h1-25H
InChIKeyMCURFROAALKKNW-UHFFFAOYSA-N
MW600.56 g/mol
LogP10.06
Rot. Bonds1

About 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene

35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene (PubChem CID 140835031) has the molecular formula C42H25BN2S and a molecular weight of 600.56 g/mol. Its IUPAC name is 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene.

Molecular Properties

Compound Name35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene
PubChem CID140835031
Molecular FormulaC42H25BN2S
Molecular Weight600.56 g/mol
Exact Mass600.18
IUPAC Name35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4sc5cc6c(cc5c4cc32)B2c3ccccc3-c3ccccc3N2c2ccccc2-6)cc1
InChIInChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-37-19-9-5-17-30(37)32-25-42-34(23-40(32)44)33-22-36-31(24-41(33)46-42)29-16-7-11-21-39(29)45-38-20-10-6-15-28(38)27-14-4-8-18-35(27)43(36)45/h1-25H
InChIKeyMCURFROAALKKNW-UHFFFAOYSA-N
XLogP10.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene with MolForge

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Related Compounds

28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
CID 140834998
33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
CID 140834870
39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 140835072
24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 159028235
24,34-diphenyl-15,24,34-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,28,30,32,35,39-octadecaene;27,37-diphenyl-15,27,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.026,34.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,28,30,32,34,39-octadecaene;28,38-diphenyl-15,28,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26,29,31,33,35-octadecaene;29,39-diphenyl-15,29,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 157171565
12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834972
9-carbazol-9-yl-5,6-diphenylbenzo[c][1,2]benzazaborinine;5-(4-carbazol-9-ylphenyl)-6-phenylbenzo[c][1,2]benzazaborinine;6-(4-carbazol-9-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 157254105
11-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502879
34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834902
10-dibenzothiophen-2-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 140834769
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
32,37-diphenyl-2,32,37-triaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.025,33.026,31]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25(33),26,28,30,34,39-octadecaene
CID 140834737

Frequently Asked Questions

What is the IUPAC name of 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene?
The IUPAC name of 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene (CID 140835031) is 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene.
What is the SMILES notation for 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene?
The canonical SMILES for 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene is c1ccc(-n2c3ccccc3c3cc4sc5cc6c(cc5c4cc32)B2c3ccccc3-c3ccccc3N2c2ccccc2-6)cc1.
What is the InChIKey of 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene?
The InChIKey is MCURFROAALKKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-37-19-9-5-17-30(37)32-25-42-34(23-40(32)44)33-22-36-31(24-41(33)46-42)29-16-7-11-21-39(29)45-38-20-10-6-15-28(38)27-14-4-8-18-35(27)43(36)45/h1-25H.
What are the key properties of 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene?
35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene has a molecular weight of 600.56 g/mol, XLogP of 10.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene is sourced from PubChem (CID 140835031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).