CID 163914143

C70H88IO8- — CID 163914143

IUPAC—
SMILESCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)C(C)(CC)C(C)(CC)Oc4ccc([I-](c5ccc(OC(=O)c6cccc(C(=O)C(C)(C)C)c6)c(C)c5)(C(C)C)C(C)C)cc4C)cc3)c(C)c2)cc1C
InChIInChI=1S/C70H88IO8/c1-21-67(15,16)78-60-36-32-55(40-47(60)9)68(17,18)54-31-35-58(46(8)39-54)76-64(74)51-29-27-50(28-30-51)63(73)69(19,22-2)70(20,23-3)79-61-38-34-57(42-49(61)11)71(44(4)5,45(6)7)56-33-37-59(48(10)41-56)77-65(75)53-26-24-25-52(43-53)62(72)66(12,13)14/h24-45H,21-23H2,1-20H3/q-1
InChIKeyFLZVQRUDQOYVOA-UHFFFAOYSA-N
MW1184.37 g/mol
LogP14.34
Rot. Bonds21

About CID 163914143

CID 163914143 (PubChem CID 163914143) has the molecular formula C70H88IO8- and a molecular weight of 1184.37 g/mol.

Molecular Properties

Compound NameCID 163914143
PubChem CID163914143
Molecular FormulaC70H88IO8-
Molecular Weight1184.37 g/mol
Exact Mass1183.55
IUPAC Name—
SMILESCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)C(C)(CC)C(C)(CC)Oc4ccc([I-](c5ccc(OC(=O)c6cccc(C(=O)C(C)(C)C)c6)c(C)c5)(C(C)C)C(C)C)cc4C)cc3)c(C)c2)cc1C
InChIInChI=1S/C70H88IO8/c1-21-67(15,16)78-60-36-32-55(40-47(60)9)68(17,18)54-31-35-58(46(8)39-54)76-64(74)51-29-27-50(28-30-51)63(73)69(19,22-2)70(20,23-3)79-61-38-34-57(42-49(61)11)71(44(4)5,45(6)7)56-33-37-59(48(10)41-56)77-65(75)53-26-24-25-52(43-53)62(72)66(12,13)14/h24-45H,21-23H2,1-20H3/q-1
InChIKeyFLZVQRUDQOYVOA-UHFFFAOYSA-N
XLogP14.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.37
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[3-ethyl-2-methyl-1-[4-[4-[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]carbonylphenoxy]phenyl]-1-oxopentan-3-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylpropanoyl)benzoate
CID 89291917
[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate
CID 163421553
[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]ethyl]phenyl] 4-[4-[3-[5-[4-[4-(2,2-dimethylpentanoyl)phenoxy]benzoyl]oxynaphthalen-1-yl]oxy-2-ethyl-3-methyl-2-propylpentanoyl]phenoxy]benzoate
CID 155014061
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate
CID 89426205
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
CID 129120832
1-tert-butyl-2-methyl-4-[2-[3-methyl-4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]benzene
CID 70852548
[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate
CID 89142351
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
CID 139319727
[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate
CID 89142252
1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
CID 22898031
1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate
CID 89190420

Frequently Asked Questions

What is the IUPAC name of CID 163914143?
The IUPAC name of CID 163914143 (CID 163914143) is not available.
What is the SMILES notation for CID 163914143?
The canonical SMILES for CID 163914143 is CCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)C(C)(CC)C(C)(CC)Oc4ccc([I-](c5ccc(OC(=O)c6cccc(C(=O)C(C)(C)C)c6)c(C)c5)(C(C)C)C(C)C)cc4C)cc3)c(C)c2)cc1C.
What is the InChIKey of CID 163914143?
The InChIKey is FLZVQRUDQOYVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H88IO8/c1-21-67(15,16)78-60-36-32-55(40-47(60)9)68(17,18)54-31-35-58(46(8)39-54)76-64(74)51-29-27-50(28-30-51)63(73)69(19,22-2)70(20,23-3)79-61-38-34-57(42-49(61)11)71(44(4)5,45(6)7)56-33-37-59(48(10)41-56)77-65(75)53-26-24-25-52(43-53)62(72)66(12,13)14/h24-45H,21-23H2,1-20H3/q-1.
What are the key properties of CID 163914143?
CID 163914143 has a molecular weight of 1184.37 g/mol, XLogP of 14.34, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163914143 is sourced from PubChem (CID 163914143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).