[7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate

C44H28N5S2+ — CID 163687580

IUPAC[7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc3ccccc23)n1)c1ccc2ccc(C3=[N+]=C(c4cccc(-c5cccc6ccccc56)n4)S3)cc2c1
InChIInChI=1S/C44H28N5S2/c45-41(50-42(46)39-19-7-17-37(47-39)35-15-5-11-28-9-1-3-13-33(28)35)30-23-21-27-22-24-31(26-32(27)25-30)43-49-44(51-43)40-20-8-18-38(48-40)36-16-6-12-29-10-2-4-14-34(29)36/h1-26,45-46H/q+1/b45-41-,46-42+
InChIKeyJQEDZVFAOLRDFD-WLVHBXHQSA-N
MW690.88 g/mol
LogP10.36
Rot. Bonds6

About [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate

[7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate (PubChem CID 163687580) has the molecular formula C44H28N5S2+ and a molecular weight of 690.88 g/mol. Its IUPAC name is [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate.

Molecular Properties

Compound Name[7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate
PubChem CID163687580
Molecular FormulaC44H28N5S2+
Molecular Weight690.88 g/mol
Exact Mass690.18
IUPAC Name[7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc3ccccc23)n1)c1ccc2ccc(C3=[N+]=C(c4cccc(-c5cccc6ccccc56)n4)S3)cc2c1
InChIInChI=1S/C44H28N5S2/c45-41(50-42(46)39-19-7-17-37(47-39)35-15-5-11-28-9-1-3-13-33(28)35)30-23-21-27-22-24-31(26-32(27)25-30)43-49-44(51-43)40-20-8-18-38(48-40)36-16-6-12-29-10-2-4-14-34(29)36/h1-26,45-46H/q+1/b45-41-,46-42+
InChIKeyJQEDZVFAOLRDFD-WLVHBXHQSA-N
XLogP10.36
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate
CID 143560806
[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium
CID 143560757
bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
CID 143560751
methyl 6-naphthalen-1-ylpyridine-2-carboximidate
CID 59767355
1,2-bis(4-naphthalen-1-ylphenyl)ethane-1,2-diimine
CID 129256978
4-naphthalen-1-yl-6-naphthalen-2-yl-2-[4-[5-[4-(4-naphthalen-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]naphthalen-1-yl]phenyl]pyrimidine
CID 122447956
2,4-dinaphthalen-2-yl-6-(6-naphthalen-1-ylnaphthalen-2-yl)-1,3,5-triazine
CID 164745897
2-naphthalen-1-ylanthracene
CID 2748705
2-naphthalen-1-yl-4-naphthalen-2-ylpyridine
CID 144888160
(NE)-N-[1-(6-naphthalen-1-yl-2-pyridinyl)ethylidene]hydroxylamine
CID 135871346
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247
N-[1-(6-naphthalen-1-yl-2-pyridinyl)ethylidene]hydroxylamine
CID 162770634

Frequently Asked Questions

What is the IUPAC name of [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate?
The IUPAC name of [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate (CID 163687580) is [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate.
What is the SMILES notation for [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate?
The canonical SMILES for [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc3ccccc23)n1)c1ccc2ccc(C3=[N+]=C(c4cccc(-c5cccc6ccccc56)n4)S3)cc2c1.
What is the InChIKey of [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate?
The InChIKey is JQEDZVFAOLRDFD-WLVHBXHQSA-N. The full InChI is InChI=1S/C44H28N5S2/c45-41(50-42(46)39-19-7-17-37(47-39)35-15-5-11-28-9-1-3-13-33(28)35)30-23-21-27-22-24-31(26-32(27)25-30)43-49-44(51-43)40-20-8-18-38(48-40)36-16-6-12-29-10-2-4-14-34(29)36/h1-26,45-46H/q+1/b45-41-,46-42+.
What are the key properties of [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate?
[7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate has a molecular weight of 690.88 g/mol, XLogP of 10.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate is sourced from PubChem (CID 163687580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).