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

C42H34N4+2 — CID 4104906

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
SMILESC1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=C1C=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=C1
InChIInChI=1S/C42H34N4/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/h1-28,41-42H,29-30H2/q+2
InChIKeyAUUCPGGJHZQIPI-UHFFFAOYSA-N
MW594.76 g/mol
LogP8.54
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

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 (PubChem CID 4104906) has the molecular formula C42H34N4+2 and a molecular weight of 594.76 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.

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
PubChem CID4104906
Molecular FormulaC42H34N4+2
Molecular Weight594.76 g/mol
Exact Mass594.28
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
SMILESC1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=C1C=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=C1
InChIInChI=1S/C42H34N4/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/h1-28,41-42H,29-30H2/q+2
InChIKeyAUUCPGGJHZQIPI-UHFFFAOYSA-N
XLogP8.54
TPSA30.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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?
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 (CID 4104906) 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.
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?
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 is C1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=C1C=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=C1.
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?
The InChIKey is AUUCPGGJHZQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4/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/h1-28,41-42H,29-30H2/q+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?
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 has a molecular weight of 594.76 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 4104906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).