4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium

C40H34BN2+ — CID 139180588

IUPAC4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium
SMILESCc1cc[n+]([B-]2([n+]3ccc(C)cc3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C40H34BN2/c1-31-23-27-42(28-24-31)41(43-29-25-32(2)26-30-43)39(35-19-11-5-12-20-35)37(33-15-7-3-8-16-33)38(34-17-9-4-10-18-34)40(41)36-21-13-6-14-22-36/h3-30H,1-2H3/q+1
InChIKeyABXJCYAMDXAUBV-UHFFFAOYSA-N
MW553.54 g/mol
LogP8.03
Rot. Bonds6

About 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium

4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium (PubChem CID 139180588) has the molecular formula C40H34BN2+ and a molecular weight of 553.54 g/mol. Its IUPAC name is 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium
PubChem CID139180588
Molecular FormulaC40H34BN2+
Molecular Weight553.54 g/mol
Exact Mass553.28
IUPAC Name4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium
SMILESCc1cc[n+]([B-]2([n+]3ccc(C)cc3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C40H34BN2/c1-31-23-27-42(28-24-31)41(43-29-25-32(2)26-30-43)39(35-19-11-5-12-20-35)37(33-15-7-3-8-16-33)38(34-17-9-4-10-18-34)40(41)36-21-13-6-14-22-36/h3-30H,1-2H3/q+1
InChIKeyABXJCYAMDXAUBV-UHFFFAOYSA-N
XLogP8.03
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium?
The IUPAC name of 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium (CID 139180588) is 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium?
The canonical SMILES for 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium is Cc1cc[n+]([B-]2([n+]3ccc(C)cc3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium?
The InChIKey is ABXJCYAMDXAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BN2/c1-31-23-27-42(28-24-31)41(43-29-25-32(2)26-30-43)39(35-19-11-5-12-20-35)37(33-15-7-3-8-16-33)38(34-17-9-4-10-18-34)40(41)36-21-13-6-14-22-36/h3-30H,1-2H3/q+1.
What are the key properties of 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium?
4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium has a molecular weight of 553.54 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium is sourced from PubChem (CID 139180588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).