2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole

C42H30BF10N3S — CID 102218225

IUPAC2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(B2N(c3c(F)c(F)c(F)c(F)c3F)c3ccccc3N2c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C42H30BF10N3S/c1-41(2,3)19-11-13-23-21(17-19)22-18-20(42(4,5)6)12-14-24(22)54(23)28-16-15-27(57-28)43-55(39-35(50)31(46)29(44)32(47)36(39)51)25-9-7-8-10-26(25)56(43)40-37(52)33(48)30(45)34(49)38(40)53/h7-18H,1-6H3
InChIKeyGYOXRQURKVNJOR-UHFFFAOYSA-N
MW809.58 g/mol
LogP12.52
Rot. Bonds4

About 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole

2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole (PubChem CID 102218225) has the molecular formula C42H30BF10N3S and a molecular weight of 809.58 g/mol. Its IUPAC name is 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole
PubChem CID102218225
Molecular FormulaC42H30BF10N3S
Molecular Weight809.58 g/mol
Exact Mass809.21
IUPAC Name2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(B2N(c3c(F)c(F)c(F)c(F)c3F)c3ccccc3N2c2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C42H30BF10N3S/c1-41(2,3)19-11-13-23-21(17-19)22-18-20(42(4,5)6)12-14-24(22)54(23)28-16-15-27(57-28)43-55(39-35(50)31(46)29(44)32(47)36(39)51)25-9-7-8-10-26(25)56(43)40-37(52)33(48)30(45)34(49)38(40)53/h7-18H,1-6H3
InChIKeyGYOXRQURKVNJOR-UHFFFAOYSA-N
XLogP12.52
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.58
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,2-Bis[2-methyl-5-(9-ethyl-9H-carbazole-3-yl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102047352
3,6-Ditert-butyl-9-(5-thiophen-2-ylthiophen-2-yl)carbazole
CID 57379517
2,5-Bis(9H-carbazol-9-yl)thiophene
CID 57615735
9-[4-[3-[4-[3,6-Bis(trifluoromethyl)carbazol-9-yl]phenyl]-5-[5-(5-carbazol-9-yl-3,4-dimethylthiophen-2-yl)-3,4-dimethylthiophen-2-yl]phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 58960685
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-fluorophenyl)-9-phenylcarbazol-3-amine
CID 68016359
N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-2-amine
CID 68230341
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline
CID 68230343
N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 68230365
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline
CID 68230375
9-(8-Carbazol-9-yldibenzothiophen-2-yl)-1-fluorocarbazole
CID 68267061
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
CID 71004821
3-Dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole
CID 71004829

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole?
The IUPAC name of 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole (CID 102218225) is 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole?
The canonical SMILES for 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(B2N(c3c(F)c(F)c(F)c(F)c3F)c3ccccc3N2c2c(F)c(F)c(F)c(F)c2F)s1.
What is the InChIKey of 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole?
The InChIKey is GYOXRQURKVNJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30BF10N3S/c1-41(2,3)19-11-13-23-21(17-19)22-18-20(42(4,5)6)12-14-24(22)54(23)28-16-15-27(57-28)43-55(39-35(50)31(46)29(44)32(47)36(39)51)25-9-7-8-10-26(25)56(43)40-37(52)33(48)30(45)34(49)38(40)53/h7-18H,1-6H3.
What are the key properties of 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole?
2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole has a molecular weight of 809.58 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole is sourced from PubChem (CID 102218225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).