[2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane

C39H37BN2S — CID 132574710

IUPAC[2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)c(-c3nc4ccccc4s3)cc1n2B(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37BN2S/c1-38(2,3)26-21-22-34-29(23-26)30-24-32(39(4,5)6)31(37-41-33-19-13-14-20-36(33)43-37)25-35(30)42(34)40(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-25H,1-6H3
InChIKeyOOAUGPDHOFVUKZ-UHFFFAOYSA-N
MW576.62 g/mol
LogP9.32
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane

[2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane (PubChem CID 132574710) has the molecular formula C39H37BN2S and a molecular weight of 576.62 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane
PubChem CID132574710
Molecular FormulaC39H37BN2S
Molecular Weight576.62 g/mol
Exact Mass576.28
IUPAC Name[2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)c(-c3nc4ccccc4s3)cc1n2B(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37BN2S/c1-38(2,3)26-21-22-34-29(23-26)30-24-32(39(4,5)6)31(37-41-33-19-13-14-20-36(33)43-37)25-35(30)42(34)40(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-25H,1-6H3
InChIKeyOOAUGPDHOFVUKZ-UHFFFAOYSA-N
XLogP9.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
CID 132916412
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
1,4-bis(3,6-ditert-butylcarbazol-9-yl)phenazine
CID 140917926
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole
CID 155366319
2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole
CID 156665521
1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione
CID 67066317
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[6-[4-(2-methylbutan-2-yl)phenyl]pyren-1-yl]-1,3-benzothiazole
CID 163972781
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane (CID 132574710) is [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)c(-c3nc4ccccc4s3)cc1n2B(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane?
The InChIKey is OOAUGPDHOFVUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37BN2S/c1-38(2,3)26-21-22-34-29(23-26)30-24-32(39(4,5)6)31(37-41-33-19-13-14-20-36(33)43-37)25-35(30)42(34)40(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-25H,1-6H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane?
[2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane has a molecular weight of 576.62 g/mol, XLogP of 9.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane is sourced from PubChem (CID 132574710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).