dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene

C40H45BrCs2O7 — CID 159253120

IUPACdicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene
SMILESBrCc1ccccc1.Cc1cc(O)c(C)c(C)c1O.Cc1cc(OCc2ccccc2)c(C)c(C)c1OCc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C23H24O2.C9H12O2.C7H7Br.CH2O3.2Cs.H/c1-17-14-22(24-15-20-10-6-4-7-11-20)18(2)19(3)23(17)25-16-21-12-8-5-9-13-21;1-5-4-8(10)6(2)7(3)9(5)11;8-6-7-4-2-1-3-5-7;2-1-4-3;;;/h4-14H,15-16H2,1-3H3;4,10-11H,1-3H3;1-5H,6H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyKPWNAGZOCWBSFE-UHFFFAOYSA-M
MW983.51 g/mol
LogP2.93
Rot. Bonds8

About dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene

dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene (PubChem CID 159253120) has the molecular formula C40H45BrCs2O7 and a molecular weight of 983.51 g/mol. Its IUPAC name is dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene.

Molecular Properties

Compound Namedicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene
PubChem CID159253120
Molecular FormulaC40H45BrCs2O7
Molecular Weight983.51 g/mol
Exact Mass982.05
IUPAC Namedicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene
SMILESBrCc1ccccc1.Cc1cc(O)c(C)c(C)c1O.Cc1cc(OCc2ccccc2)c(C)c(C)c1OCc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C23H24O2.C9H12O2.C7H7Br.CH2O3.2Cs.H/c1-17-14-22(24-15-20-10-6-4-7-11-20)18(2)19(3)23(17)25-16-21-12-8-5-9-13-21;1-5-4-8(10)6(2)7(3)9(5)11;8-6-7-4-2-1-3-5-7;2-1-4-3;;;/h4-14H,15-16H2,1-3H3;4,10-11H,1-3H3;1-5H,6H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyKPWNAGZOCWBSFE-UHFFFAOYSA-M
XLogP2.93
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500983.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
3-methyl-4-phenylmethoxynaphthalen-1-ol
CID 12051652
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
2-hydroxy-3-methylbenzaldehyde;3-methyl-2-phenylmethoxybenzaldehyde
CID 158370416
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
CID 142270247
2,3,5-trimethyl-4-phenylmethoxybenzoyl chloride
CID 59202337
2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
bromomethylbenzene;methyl formate
CID 170165460

Frequently Asked Questions

What is the IUPAC name of dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene?
The IUPAC name of dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene (CID 159253120) is dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene.
What is the SMILES notation for dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene?
The canonical SMILES for dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene is BrCc1ccccc1.Cc1cc(O)c(C)c(C)c1O.Cc1cc(OCc2ccccc2)c(C)c(C)c1OCc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene?
The InChIKey is KPWNAGZOCWBSFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24O2.C9H12O2.C7H7Br.CH2O3.2Cs.H/c1-17-14-22(24-15-20-10-6-4-7-11-20)18(2)19(3)23(17)25-16-21-12-8-5-9-13-21;1-5-4-8(10)6(2)7(3)9(5)11;8-6-7-4-2-1-3-5-7;2-1-4-3;;;/h4-14H,15-16H2,1-3H3;4,10-11H,1-3H3;1-5H,6H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene?
dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene has a molecular weight of 983.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;bromomethylbenzene;hydride;oxido formate;2,3,5-trimethylbenzene-1,4-diol;1,3,4-trimethyl-2,5-bis(phenylmethoxy)benzene is sourced from PubChem (CID 159253120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).