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

C41H31N2S+ — CID 3816970

IUPAC2-[4-(3,3-diphenyl-2-benzothiophen-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=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C41H31N2S/c1-5-15-30(16-6-1)38-29-39(31-17-7-2-8-18-31)43(42-38)35-27-25-32(26-28-35)40-36-23-13-14-24-37(36)41(44-40,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-28,39H,29H2/q+1/b40-32-,43-35-
InChIKeyBVZOPMRWQSZOJV-NKZYGJDPSA-N
MW583.78 g/mol
LogP9.57
Rot. Bonds4

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

2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium (PubChem CID 3816970) has the molecular formula C41H31N2S+ and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium.

Molecular Properties

Compound Name2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
PubChem CID3816970
Molecular FormulaC41H31N2S+
Molecular Weight583.78 g/mol
Exact Mass583.22
IUPAC Name2-[4-(3,3-diphenyl-2-benzothiophen-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=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C41H31N2S/c1-5-15-30(16-6-1)38-29-39(31-17-7-2-8-18-31)43(42-38)35-27-25-32(26-28-35)40-36-23-13-14-24-37(36)41(44-40,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-28,39H,29H2/q+1/b40-32-,43-35-
InChIKeyBVZOPMRWQSZOJV-NKZYGJDPSA-N
XLogP9.57
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 59.57
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-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The IUPAC name of 2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium (CID 3816970) is 2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium.
What is the SMILES notation for 2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The canonical SMILES for 2-[4-(3,3-diphenyl-2-benzothiophen-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=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
The InChIKey is BVZOPMRWQSZOJV-NKZYGJDPSA-N. The full InChI is InChI=1S/C41H31N2S/c1-5-15-30(16-6-1)38-29-39(31-17-7-2-8-18-31)43(42-38)35-27-25-32(26-28-35)40-36-23-13-14-24-37(36)41(44-40,33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-28,39H,29H2/q+1/b40-32-,43-35-.
What are the key properties of 2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium?
2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium has a molecular weight of 583.78 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-diphenyl-2-benzothiophen-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium is sourced from PubChem (CID 3816970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).