2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole

C43H30BClN4O4 — CID 174061238

IUPAC2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole
SMILESCC1(C)OB(c2ccc3nc(-n4c5ccccc5c5ccccc54)oc3c2)OC1(C)c1ccc2c(c1)c1ccccc1n2-c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C43H30BClN4O4/c1-42(2)43(3,25-16-21-37-31(22-25)30-12-6-9-15-36(30)49(37)41-47-33-20-18-27(45)24-39(33)51-41)53-44(52-42)26-17-19-32-38(23-26)50-40(46-32)48-34-13-7-4-10-28(34)29-11-5-8-14-35(29)48/h4-24H,1-3H3
InChIKeyFKCVRRKPIOALKP-UHFFFAOYSA-N
MW713.00 g/mol
LogP10.25
Rot. Bonds4

About 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole

2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole (PubChem CID 174061238) has the molecular formula C43H30BClN4O4 and a molecular weight of 713.00 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole
PubChem CID174061238
Molecular FormulaC43H30BClN4O4
Molecular Weight713.00 g/mol
Exact Mass712.20
IUPAC Name2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole
SMILESCC1(C)OB(c2ccc3nc(-n4c5ccccc5c5ccccc54)oc3c2)OC1(C)c1ccc2c(c1)c1ccccc1n2-c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C43H30BClN4O4/c1-42(2)43(3,25-16-21-37-31(22-25)30-12-6-9-15-36(30)49(37)41-47-33-20-18-27(45)24-39(33)51-41)53-44(52-42)26-17-19-32-38(23-26)50-40(46-32)48-34-13-7-4-10-28(34)29-11-5-8-14-35(29)48/h4-24H,1-3H3
InChIKeyFKCVRRKPIOALKP-UHFFFAOYSA-N
XLogP10.25
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.00
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorocarbazol-9-yl)-1,3-benzoxazole
CID 146370377
2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 147786465
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-1,3-benzoxazole
CID 118502310
5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole
CID 176755164
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-9-one
CID 89182990
4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 161065030
9-(4,6-diphenyl-2-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 139270302
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 123608284
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole
CID 162691557
5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 140865964
2-chloro-4,6-diphenyl-1,3,5-triazine;9-[2-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;iodomethane
CID 160784748
2-ethenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 123398294

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole (CID 174061238) is 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole is CC1(C)OB(c2ccc3nc(-n4c5ccccc5c5ccccc54)oc3c2)OC1(C)c1ccc2c(c1)c1ccccc1n2-c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole?
The InChIKey is FKCVRRKPIOALKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30BClN4O4/c1-42(2)43(3,25-16-21-37-31(22-25)30-12-6-9-15-36(30)49(37)41-47-33-20-18-27(45)24-39(33)51-41)53-44(52-42)26-17-19-32-38(23-26)50-40(46-32)48-34-13-7-4-10-28(34)29-11-5-8-14-35(29)48/h4-24H,1-3H3.
What are the key properties of 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole?
2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole has a molecular weight of 713.00 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-[4-[9-(6-chloro-1,3-benzoxazol-2-yl)carbazol-3-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 174061238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).