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

C38H29N2S+ — CID 98157751

IUPAC(3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
SMILESC1=CC(=[N+]2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C=CC1=C1C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C38H29N2S/c1-5-13-29(14-6-1)35-27-36(30-15-7-2-8-16-30)40(39-35)34-23-21-28(22-24-34)33-25-37(31-17-9-3-10-18-31)41-38(26-33)32-19-11-4-12-20-32/h1-26,36H,27H2/q+1/t36-/m1/s1
InChIKeyDXKHJOKJLZIZJB-PSXMRANNSA-N
MW545.73 g/mol
LogP9.24
Rot. Bonds4

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

(3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium (PubChem CID 98157751) has the molecular formula C38H29N2S+ and a molecular weight of 545.73 g/mol. Its IUPAC name is (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium.

Molecular Properties

Compound Name(3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
PubChem CID98157751
Molecular FormulaC38H29N2S+
Molecular Weight545.73 g/mol
Exact Mass545.20
IUPAC Name(3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
SMILESC1=CC(=[N+]2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C=CC1=C1C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C38H29N2S/c1-5-13-29(14-6-1)35-27-36(30-15-7-2-8-16-30)40(39-35)34-23-21-28(22-24-34)33-25-37(31-17-9-3-10-18-31)41-38(26-33)32-19-11-4-12-20-32/h1-26,36H,27H2/q+1/t36-/m1/s1
InChIKeyDXKHJOKJLZIZJB-PSXMRANNSA-N
XLogP9.24
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium with MolForge

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Related Compounds

CID 24202444
CID 24202444
CID 12746238
CID 12746238
CID 102282244
CID 102282244
CID 129647266
CID 129647266
CID 129748065
CID 129748065
CID 134870907
CID 134870907
CID 139207108
CID 139207108
CID 3816970
CID 3816970
CID 5358824
CID 5358824
CID 57683682
CID 57683682
CID 126704878
CID 126704878
CID 323319
CID 323319

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The IUPAC name of (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium (CID 98157751) is (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium.
What is the SMILES notation for (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The canonical SMILES for (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium is C1=CC(=[N+]2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C=CC1=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.
What is the InChIKey of (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The InChIKey is DXKHJOKJLZIZJB-PSXMRANNSA-N. The full InChI is InChI=1S/C38H29N2S/c1-5-13-29(14-6-1)35-27-36(30-15-7-2-8-16-30)40(39-35)34-23-21-28(22-24-34)33-25-37(31-17-9-3-10-18-31)41-38(26-33)32-19-11-4-12-20-32/h1-26,36H,27H2/q+1/t36-/m1/s1.
What are the key properties of (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
(3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium has a molecular weight of 545.73 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium is sourced from PubChem (CID 98157751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).