2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate

C42H34Cl2N4O8 — CID 163332721

IUPAC2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate
SMILESC1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=C1C=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=C1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C42H34N4.2ClHO4/c1-5-13-33(14-6-1)39-29-41(35-17-9-3-10-18-35)45(43-39)37-25-21-31(22-26-37)32-23-27-38(28-24-32)46-42(36-19-11-4-12-20-36)30-40(44-46)34-15-7-2-8-16-34;2*2-1(3,4)5/h1-28,41-42H,29-30H2;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyLQSCNIJSCYOJRL-UHFFFAOYSA-L
MW793.66 g/mol
LogP-0.97
Rot. Bonds4

About 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate

2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate (PubChem CID 163332721) has the molecular formula C42H34Cl2N4O8 and a molecular weight of 793.66 g/mol. Its IUPAC name is 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate.

Molecular Properties

Compound Name2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate
PubChem CID163332721
Molecular FormulaC42H34Cl2N4O8
Molecular Weight793.66 g/mol
Exact Mass792.18
IUPAC Name2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate
SMILESC1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=C1C=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=C1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C42H34N4.2ClHO4/c1-5-13-33(14-6-1)39-29-41(35-17-9-3-10-18-35)45(43-39)37-25-21-31(22-26-37)32-23-27-38(28-24-32)46-42(36-19-11-4-12-20-36)30-40(44-46)34-15-7-2-8-16-34;2*2-1(3,4)5/h1-28,41-42H,29-30H2;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyLQSCNIJSCYOJRL-UHFFFAOYSA-L
XLogP-0.97
TPSA215.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.66
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate?
The IUPAC name of 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate (CID 163332721) is 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate.
What is the SMILES notation for 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate?
The canonical SMILES for 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate is C1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=C1C=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=C1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate?
The InChIKey is LQSCNIJSCYOJRL-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H34N4.2ClHO4/c1-5-13-33(14-6-1)39-29-41(35-17-9-3-10-18-35)45(43-39)37-25-21-31(22-26-37)32-23-27-38(28-24-32)46-42(36-19-11-4-12-20-36)30-40(44-46)34-15-7-2-8-16-34;2*2-1(3,4)5/h1-28,41-42H,29-30H2;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate?
2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate has a molecular weight of 793.66 g/mol, XLogP of -0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium diperchlorate is sourced from PubChem (CID 163332721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).