4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole

C25H18BrClN2 — CID 177329809

IUPAC4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole
SMILESCC1=CC(C(c2ccccc2)(c2ccccc2)n2cc3c(Br)cc(Cl)cc3n2)=C1
InChIInChI=1S/C25H18BrClN2/c1-17-12-20(13-17)25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)29-16-22-23(26)14-21(27)15-24(22)28-29/h2-16H,1H3
InChIKeyNHFOGOKBQCGHIM-UHFFFAOYSA-N
MW461.79 g/mol
LogP7.13
Rot. Bonds4

About 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole

4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole (PubChem CID 177329809) has the molecular formula C25H18BrClN2 and a molecular weight of 461.79 g/mol. Its IUPAC name is 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole.

Molecular Properties

Compound Name4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole
PubChem CID177329809
Molecular FormulaC25H18BrClN2
Molecular Weight461.79 g/mol
Exact Mass460.03
IUPAC Name4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole
SMILESCC1=CC(C(c2ccccc2)(c2ccccc2)n2cc3c(Br)cc(Cl)cc3n2)=C1
InChIInChI=1S/C25H18BrClN2/c1-17-12-20(13-17)25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)29-16-22-23(26)14-21(27)15-24(22)28-29/h2-16H,1H3
InChIKeyNHFOGOKBQCGHIM-UHFFFAOYSA-N
XLogP7.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.79
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-6-fluoro-2-tritylindazole
CID 163220671
4-bromo-6-chloro-2-ethylindazole
CID 167501661
4-bromo-3-(4-chlorophenyl)-1-tritylpyrazole
CID 22031759
4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole
CID 22032496
3-bromo-5-chloro-1-tritylpyrazole
CID 135206927
4-methyl-1-tritylpyrazole-3-carbaldehyde
CID 91588623
3-methyl-1-tritylpyrazole
CID 71182235
4-bromo-2-(2,2-difluoro-2-phenylethyl)indazole
CID 171534158
4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid
CID 162100762
5-(2,6-dichlorophenyl)-N-methyl-1-tritylindazol-3-amine
CID 170248197
5,6-dimethyl-1-tritylbenzimidazole
CID 68814064
5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine
CID 169208454

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole?
The IUPAC name of 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole (CID 177329809) is 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole.
What is the SMILES notation for 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole?
The canonical SMILES for 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole is CC1=CC(C(c2ccccc2)(c2ccccc2)n2cc3c(Br)cc(Cl)cc3n2)=C1.
What is the InChIKey of 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole?
The InChIKey is NHFOGOKBQCGHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN2/c1-17-12-20(13-17)25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)29-16-22-23(26)14-21(27)15-24(22)28-29/h2-16H,1H3.
What are the key properties of 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole?
4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole has a molecular weight of 461.79 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-2-[(3-methylcyclobuta-1,3-dien-1-yl)-diphenylmethyl]indazole is sourced from PubChem (CID 177329809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).