2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid

C30H25Br4Cl4NO9Si — CID 59562380

IUPAC2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid
SMILESCCO[Si](CCCNC(=O)Oc1c(Br)cc2c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c3cc(Br)c(=O)c(Br)c-3oc2c1Br)(OCC)OCC
InChIInChI=1S/C30H25Br4Cl4NO9Si/c1-4-44-49(45-5-2,46-6-3)9-7-8-39-30(43)48-28-15(32)11-13-16(17-18(29(41)42)22(36)24(38)23(37)21(17)35)12-10-14(31)25(40)19(33)26(12)47-27(13)20(28)34/h10-11H,4-9H2,1-3H3,(H,39,43)(H,41,42)
InChIKeyPHGGAJPIWIRCGT-UHFFFAOYSA-N
MW1033.04 g/mol
LogP11.45
Rot. Bonds13

About 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid

2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid (PubChem CID 59562380) has the molecular formula C30H25Br4Cl4NO9Si and a molecular weight of 1033.04 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid
PubChem CID59562380
Molecular FormulaC30H25Br4Cl4NO9Si
Molecular Weight1033.04 g/mol
Exact Mass1026.68
IUPAC Name2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid
SMILESCCO[Si](CCCNC(=O)Oc1c(Br)cc2c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c3cc(Br)c(=O)c(Br)c-3oc2c1Br)(OCC)OCC
InChIInChI=1S/C30H25Br4Cl4NO9Si/c1-4-44-49(45-5-2,46-6-3)9-7-8-39-30(43)48-28-15(32)11-13-16(17-18(29(41)42)22(36)24(38)23(37)21(17)35)12-10-14(31)25(40)19(33)26(12)47-27(13)20(28)34/h10-11H,4-9H2,1-3H3,(H,39,43)(H,41,42)
InChIKeyPHGGAJPIWIRCGT-UHFFFAOYSA-N
XLogP11.45
TPSA133.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.04
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid (CID 59562380) is 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid is CCO[Si](CCCNC(=O)Oc1c(Br)cc2c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c3cc(Br)c(=O)c(Br)c-3oc2c1Br)(OCC)OCC.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid?
The InChIKey is PHGGAJPIWIRCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Br4Cl4NO9Si/c1-4-44-49(45-5-2,46-6-3)9-7-8-39-30(43)48-28-15(32)11-13-16(17-18(29(41)42)22(36)24(38)23(37)21(17)35)12-10-14(31)25(40)19(33)26(12)47-27(13)20(28)34/h10-11H,4-9H2,1-3H3,(H,39,43)(H,41,42).
What are the key properties of 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid?
2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid has a molecular weight of 1033.04 g/mol, XLogP of 11.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[2,4,5,7-tetrabromo-3-oxo-6-(3-triethoxysilylpropylcarbamoyloxy)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 59562380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).