benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide

C71H55FeIN6O20-2 — CID 158811489

IUPACbenzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide
SMILESNc1ccc(-c2ccc(N)cc2C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1.O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)O.O=C(OCc1ccccc1)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1.[CH3-].[Fe].[I-]
InChIInChI=1S/C28H20N2O8.C28H24N2O4.C14H8N2O8.CH3.Fe.HI/c31-27(37-17-19-7-3-1-4-8-19)25-15-21(29(33)34)11-13-23(25)24-14-12-22(30(35)36)16-26(24)28(32)38-18-20-9-5-2-6-10-20;29-21-11-13-23(25(15-21)27(31)33-17-19-7-3-1-4-8-19)24-14-12-22(30)16-26(24)28(32)34-18-20-9-5-2-6-10-20;17-13(18)11-5-7(15(21)22)1-3-9(11)10-4-2-8(16(23)24)6-12(10)14(19)20;;;/h1-16H,17-18H2;1-16H,17-18,29-30H2;1-6H,(H,17,18)(H,19,20);1H3;;1H/q;;;-1;;/p-1
InChIKeyJJHBEFDJCIYEML-UHFFFAOYSA-M
MW1494.99 g/mol
LogP11.13
Rot. Bonds21

About benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide

benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide (PubChem CID 158811489) has the molecular formula C71H55FeIN6O20-2 and a molecular weight of 1494.99 g/mol. Its IUPAC name is benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide.

Molecular Properties

Compound Namebenzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide
PubChem CID158811489
Molecular FormulaC71H55FeIN6O20-2
Molecular Weight1494.99 g/mol
Exact Mass1494.19
IUPAC Namebenzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide
SMILESNc1ccc(-c2ccc(N)cc2C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1.O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)O.O=C(OCc1ccccc1)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1.[CH3-].[Fe].[I-]
InChIInChI=1S/C28H20N2O8.C28H24N2O4.C14H8N2O8.CH3.Fe.HI/c31-27(37-17-19-7-3-1-4-8-19)25-15-21(29(33)34)11-13-23(25)24-14-12-22(30(35)36)16-26(24)28(32)38-18-20-9-5-2-6-10-20;29-21-11-13-23(25(15-21)27(31)33-17-19-7-3-1-4-8-19)24-14-12-22(30)16-26(24)28(32)34-18-20-9-5-2-6-10-20;17-13(18)11-5-7(15(21)22)1-3-9(11)10-4-2-8(16(23)24)6-12(10)14(19)20;;;/h1-16H,17-18H2;1-16H,17-18,29-30H2;1-6H,(H,17,18)(H,19,20);1H3;;1H/q;;;-1;;/p-1
InChIKeyJJHBEFDJCIYEML-UHFFFAOYSA-M
XLogP11.13
TPSA404.40 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.99
LogP ≤ 511.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 158244103
[3-Amino-4-(trifluoromethyl)phenyl]methanol;3-methyl-4-(trifluoromethyl)benzaldehyde;[3-methyl-4-(trifluoromethyl)phenyl]methanol;3-nitro-4-(trifluoromethyl)benzoic acid;[3-nitro-4-(trifluoromethyl)phenyl]methanol;4-(trifluoromethyl)benzoic acid
CID 159165918
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CID 139052694
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CID 139052696
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4-O-ethyl 1-O-methyl 2-(2-nitrophenyl)benzene-1,4-dicarboxylate
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2-(2-Methoxycarbonylbenzyl)-5-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide?
The IUPAC name of benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide (CID 158811489) is benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide.
What is the SMILES notation for benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide?
The canonical SMILES for benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide is Nc1ccc(-c2ccc(N)cc2C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1.O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)O.O=C(OCc1ccccc1)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1.[CH3-].[Fe].[I-].
What is the InChIKey of benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide?
The InChIKey is JJHBEFDJCIYEML-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H20N2O8.C28H24N2O4.C14H8N2O8.CH3.Fe.HI/c31-27(37-17-19-7-3-1-4-8-19)25-15-21(29(33)34)11-13-23(25)24-14-12-22(30(35)36)16-26(24)28(32)38-18-20-9-5-2-6-10-20;29-21-11-13-23(25(15-21)27(31)33-17-19-7-3-1-4-8-19)24-14-12-22(30)16-26(24)28(32)34-18-20-9-5-2-6-10-20;17-13(18)11-5-7(15(21)22)1-3-9(11)10-4-2-8(16(23)24)6-12(10)14(19)20;;;/h1-16H,17-18H2;1-16H,17-18,29-30H2;1-6H,(H,17,18)(H,19,20);1H3;;1H/q;;;-1;;/p-1.
What are the key properties of benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide?
benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide has a molecular weight of 1494.99 g/mol, XLogP of 11.13, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-2-(4-amino-2-phenylmethoxycarbonylphenyl)benzoate;benzyl 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoate;carbanide;2-(2-carboxy-4-nitrophenyl)-5-nitrobenzoic acid;iron;iodide is sourced from PubChem (CID 158811489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).