3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride

C30H22Cl3N3O9 — CID 54135782

IUPAC3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride
SMILESO=C(Cl)c1cc(O)cc(C(=O)N2C=CN(C(=O)c3cc(O)cc(C(=O)Cl)c3)CCN(C(=O)c3cc(O)cc(C(=O)Cl)c3)CC2)c1
InChIInChI=1S/C30H22Cl3N3O9/c31-25(40)16-7-19(13-22(37)10-16)28(43)34-1-2-35(29(44)20-8-17(26(32)41)11-23(38)14-20)5-6-36(4-3-34)30(45)21-9-18(27(33)42)12-24(39)15-21/h1-2,7-15,37-39H,3-6H2
InChIKeyNXPADOSORBRZEV-UHFFFAOYSA-N
MW674.88 g/mol
LogP4.15
Rot. Bonds6

About 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride

3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride (PubChem CID 54135782) has the molecular formula C30H22Cl3N3O9 and a molecular weight of 674.88 g/mol. Its IUPAC name is 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride.

Molecular Properties

Compound Name3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride
PubChem CID54135782
Molecular FormulaC30H22Cl3N3O9
Molecular Weight674.88 g/mol
Exact Mass673.04
IUPAC Name3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride
SMILESO=C(Cl)c1cc(O)cc(C(=O)N2C=CN(C(=O)c3cc(O)cc(C(=O)Cl)c3)CCN(C(=O)c3cc(O)cc(C(=O)Cl)c3)CC2)c1
InChIInChI=1S/C30H22Cl3N3O9/c31-25(40)16-7-19(13-22(37)10-16)28(43)34-1-2-35(29(44)20-8-17(26(32)41)11-23(38)14-20)5-6-36(4-3-34)30(45)21-9-18(27(33)42)12-24(39)15-21/h1-2,7-15,37-39H,3-6H2
InChIKeyNXPADOSORBRZEV-UHFFFAOYSA-N
XLogP4.15
TPSA172.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.88
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(piperidine-1-carbonyl)benzene-1,3-dicarbonyl chloride
CID 156548712
aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654
(3,5-dihydroxyphenyl)-pyrrolidin-1-ylmethanone
CID 103891305
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
4-(3,5-dihydroxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 108570154
3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
CID 107702412
benzene-1,3,5-tricarbonyl chloride;cyclohexane
CID 174669579
methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
(3,5-dihydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 113355600
cyclohexyl-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544690
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 108534758

Frequently Asked Questions

What is the IUPAC name of 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride?
The IUPAC name of 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride (CID 54135782) is 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride.
What is the SMILES notation for 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride?
The canonical SMILES for 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride is O=C(Cl)c1cc(O)cc(C(=O)N2C=CN(C(=O)c3cc(O)cc(C(=O)Cl)c3)CCN(C(=O)c3cc(O)cc(C(=O)Cl)c3)CC2)c1.
What is the InChIKey of 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride?
The InChIKey is NXPADOSORBRZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl3N3O9/c31-25(40)16-7-19(13-22(37)10-16)28(43)34-1-2-35(29(44)20-8-17(26(32)41)11-23(38)14-20)5-6-36(4-3-34)30(45)21-9-18(27(33)42)12-24(39)15-21/h1-2,7-15,37-39H,3-6H2.
What are the key properties of 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride?
3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride has a molecular weight of 674.88 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,7-bis(3-carbonochloridoyl-5-hydroxybenzoyl)-2,3,5,6-tetrahydro-1,4,7-triazonine-4-carbonyl]-5-hydroxybenzoyl chloride is sourced from PubChem (CID 54135782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).