5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene

C40H43BN2S — CID 166570652

IUPAC5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene
SMILESCc1cc(C)cc(-c2ncc3n2-c2cc4sc5cc(CC(C)(C)C)ccc5c4cc2B3c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C40H43BN2S/c1-23(2)29-11-10-12-30(24(3)4)38(29)41-33-19-32-31-14-13-27(21-40(7,8)9)18-35(31)44-36(32)20-34(33)43-37(41)22-42-39(43)28-16-25(5)15-26(6)17-28/h10-20,22-24H,21H2,1-9H3
InChIKeyLUGPAKLYRNKCOE-UHFFFAOYSA-N
MW594.68 g/mol
LogP9.19
Rot. Bonds5

About 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene

5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene (PubChem CID 166570652) has the molecular formula C40H43BN2S and a molecular weight of 594.68 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene
PubChem CID166570652
Molecular FormulaC40H43BN2S
Molecular Weight594.68 g/mol
Exact Mass594.32
IUPAC Name5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene
SMILESCc1cc(C)cc(-c2ncc3n2-c2cc4sc5cc(CC(C)(C)C)ccc5c4cc2B3c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C40H43BN2S/c1-23(2)29-11-10-12-30(24(3)4)38(29)41-33-19-32-31-14-13-27(21-40(7,8)9)18-35(31)44-36(32)20-34(33)43-37(41)22-42-39(43)28-16-25(5)15-26(6)17-28/h10-20,22-24H,21H2,1-9H3
InChIKeyLUGPAKLYRNKCOE-UHFFFAOYSA-N
XLogP9.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene with MolForge

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Related Compounds

7-(2,2-dimethylpropyl)-4-[3-[3-[8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1]benzothiolo[3,2-d]pyrimidine;platinum(2+)
CID 166581913
8-(2,6-dimethylphenyl)-15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
CID 166581910
2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
CID 166581880
2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
CID 166581875
4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)dibenzothiophen-2-yl]pyridine
CID 169038578
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 166581887
8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 155269249
6-(2,2-dimethylpropyl)-1-(3-methylphenyl)naphthalene
CID 157113541
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164783128
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
2-[3-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989313

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene?
The IUPAC name of 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene (CID 166570652) is 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene?
The canonical SMILES for 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene is Cc1cc(C)cc(-c2ncc3n2-c2cc4sc5cc(CC(C)(C)C)ccc5c4cc2B3c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene?
The InChIKey is LUGPAKLYRNKCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43BN2S/c1-23(2)29-11-10-12-30(24(3)4)38(29)41-33-19-32-31-14-13-27(21-40(7,8)9)18-35(31)44-36(32)20-34(33)43-37(41)22-42-39(43)28-16-25(5)15-26(6)17-28/h10-20,22-24H,21H2,1-9H3.
What are the key properties of 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene?
5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene has a molecular weight of 594.68 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-16-(2,2-dimethylpropyl)-9-[2,6-di(propan-2-yl)phenyl]-19-thia-4,6-diaza-9-borapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,5,7,10,13(18),14,16-octaene is sourced from PubChem (CID 166570652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).