[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium

C32H25N6S2+ — CID 143560757

IUPAC[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccc2)n1)c1cccc(/C(=N\[H])SC(=[NH2+])c2cccc(-c3ccccc3)n2)c1
InChIInChI=1S/C32H24N6S2/c33-29(39-31(35)27-18-8-16-25(37-27)21-10-3-1-4-11-21)23-14-7-15-24(20-23)30(34)40-32(36)28-19-9-17-26(38-28)22-12-5-2-6-13-22/h1-20,33-36H/p+1/b33-29-,34-30+,35-31+,36-32?
InChIKeySWZRKRWCMOPJEX-HKFGPMLLSA-O
MW557.73 g/mol
LogP6.16
Rot. Bonds6

About [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium

[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium (PubChem CID 143560757) has the molecular formula C32H25N6S2+ and a molecular weight of 557.73 g/mol. Its IUPAC name is [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium.

Molecular Properties

Compound Name[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium
PubChem CID143560757
Molecular FormulaC32H25N6S2+
Molecular Weight557.73 g/mol
Exact Mass557.16
IUPAC Name[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccc2)n1)c1cccc(/C(=N\[H])SC(=[NH2+])c2cccc(-c3ccccc3)n2)c1
InChIInChI=1S/C32H24N6S2/c33-29(39-31(35)27-18-8-16-25(37-27)21-10-3-1-4-11-21)23-14-7-15-24(20-23)30(34)40-32(36)28-19-9-17-26(38-28)22-12-5-2-6-13-22/h1-20,33-36H/p+1/b33-29-,34-30+,35-31+,36-32?
InChIKeySWZRKRWCMOPJEX-HKFGPMLLSA-O
XLogP6.16
TPSA122.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium?
The IUPAC name of [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium (CID 143560757) is [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium.
What is the SMILES notation for [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium?
The canonical SMILES for [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium is [H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccc2)n1)c1cccc(/C(=N\[H])SC(=[NH2+])c2cccc(-c3ccccc3)n2)c1.
What is the InChIKey of [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium?
The InChIKey is SWZRKRWCMOPJEX-HKFGPMLLSA-O. The full InChI is InChI=1S/C32H24N6S2/c33-29(39-31(35)27-18-8-16-25(37-27)21-10-3-1-4-11-21)23-14-7-15-24(20-23)30(34)40-32(36)28-19-9-17-26(38-28)22-12-5-2-6-13-22/h1-20,33-36H/p+1/b33-29-,34-30+,35-31+,36-32?.
What are the key properties of [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium?
[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium has a molecular weight of 557.73 g/mol, XLogP of 6.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium is sourced from PubChem (CID 143560757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).