dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)

C43H34Cl2N4O4 — CID 139057976

IUPACdichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)
SMILESClCCl.OO[C@]1(c2ccccc2)N=C(c2ccccc2)N=C1c1ccccc1.OO[C@]1(c2ccccc2)N=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/2C21H16N2O2.CH2Cl2/c2*24-25-21(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22-20(23-21)17-12-6-2-7-13-17;2-1-3/h2*1-15,24H;1H2/t2*21-;/m00./s1
InChIKeyPICKNHJBCOJVBW-HRQBZJEISA-N
MW741.68 g/mol
LogP9.98
Rot. Bonds8

About dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)

dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole) (PubChem CID 139057976) has the molecular formula C43H34Cl2N4O4 and a molecular weight of 741.68 g/mol. Its IUPAC name is dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole).

Molecular Properties

Compound Namedichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)
PubChem CID139057976
Molecular FormulaC43H34Cl2N4O4
Molecular Weight741.68 g/mol
Exact Mass740.20
IUPAC Namedichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)
SMILESClCCl.OO[C@]1(c2ccccc2)N=C(c2ccccc2)N=C1c1ccccc1.OO[C@]1(c2ccccc2)N=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/2C21H16N2O2.CH2Cl2/c2*24-25-21(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22-20(23-21)17-12-6-2-7-13-17;2-1-3/h2*1-15,24H;1H2/t2*21-;/m00./s1
InChIKeyPICKNHJBCOJVBW-HRQBZJEISA-N
XLogP9.98
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.68
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-hydroperoxy-5-(3-hydroxyphenyl)-2-phenylimidazol-4-yl]phenol
CID 11530579
4-methyl-2,4,5-triphenylimidazole
CID 143115267
2-methyl-2,3-diphenylazirine
CID 13307627
4,4-dichloro-3,5-diphenyl-1,2-oxazol-5-ol
CID 12905786
azulene;boric acid
CID 175218967
2,3-diphenyl-1H-quinoxalin-2-ol
CID 73073640
1,2-dichloroethane;1,4-diphenylbenzene
CID 174576673
4,4-dichloro-5-methyl-3-phenyl-1,2-oxazol-5-ol
CID 12905773
N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide
CID 139196313
5-(2,4-dibromoanilino)-2,4-diphenylimidazol-4-ol
CID 172561711
2-[(2Z,4E)-4-chlorohepta-2,4-dien-6-yn-3-yl]-4-[2-(2-chlorophenyl)-4,5-diphenylimidazol-4-yl]-4,5-diphenylimidazole
CID 143654838
2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole
CID 12561512

Frequently Asked Questions

What is the IUPAC name of dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)?
The IUPAC name of dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole) (CID 139057976) is dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole).
What is the SMILES notation for dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)?
The canonical SMILES for dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole) is ClCCl.OO[C@]1(c2ccccc2)N=C(c2ccccc2)N=C1c1ccccc1.OO[C@]1(c2ccccc2)N=C(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)?
The InChIKey is PICKNHJBCOJVBW-HRQBZJEISA-N. The full InChI is InChI=1S/2C21H16N2O2.CH2Cl2/c2*24-25-21(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22-20(23-21)17-12-6-2-7-13-17;2-1-3/h2*1-15,24H;1H2/t2*21-;/m00./s1.
What are the key properties of dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole)?
dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole) has a molecular weight of 741.68 g/mol, XLogP of 9.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;bis((4S)-4-hydroperoxy-2,4,5-triphenylimidazole) is sourced from PubChem (CID 139057976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).