2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium

C40H31N2O+ — CID 4917768

IUPAC2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
SMILESC1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=CC=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C40H31N2O/c1-5-13-32(14-6-1)37-29-38(33-15-7-2-8-16-33)42(41-37)36-25-23-30(24-26-36)21-22-31-27-39(34-17-9-3-10-18-34)43-40(28-31)35-19-11-4-12-20-35/h1-28,38H,29H2/q+1/b30-21-,42-36-
InChIKeyDFYONKPXJNAINF-AUSZDIJISA-N
MW555.70 g/mol
LogP9.08
Rot. Bonds5

About 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium

2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium (PubChem CID 4917768) has the molecular formula C40H31N2O+ and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium.

Molecular Properties

Compound Name2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
PubChem CID4917768
Molecular FormulaC40H31N2O+
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC Name2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
SMILESC1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=CC=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C40H31N2O/c1-5-13-32(14-6-1)37-29-38(33-15-7-2-8-16-33)42(41-37)36-25-23-30(24-26-36)21-22-31-27-39(34-17-9-3-10-18-34)43-40(28-31)35-19-11-4-12-20-35/h1-28,38H,29H2/q+1/b30-21-,42-36-
InChIKeyDFYONKPXJNAINF-AUSZDIJISA-N
XLogP9.08
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 59.08
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-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The IUPAC name of 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium (CID 4917768) is 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium.
What is the SMILES notation for 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The canonical SMILES for 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium is C1=CC(=[N+]2N=C(c3ccccc3)CC2c2ccccc2)C=CC1=CC=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.
What is the InChIKey of 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The InChIKey is DFYONKPXJNAINF-AUSZDIJISA-N. The full InChI is InChI=1S/C40H31N2O/c1-5-13-32(14-6-1)37-29-38(33-15-7-2-8-16-33)42(41-37)36-25-23-30(24-26-36)21-22-31-27-39(34-17-9-3-10-18-34)43-40(28-31)35-19-11-4-12-20-35/h1-28,38H,29H2/q+1/b30-21-,42-36-.
What are the key properties of 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium has a molecular weight of 555.70 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium is sourced from PubChem (CID 4917768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).