CID 167605134

C89H121BF4N14NaO16S — CID 167605134

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(F)ccc2N)CC1.CC(C)(C)OC(=O)N1CCNCC1.CN(C)c1ccc(C=O)cc1.CN(C)c1ccc(CNc2ccc(F)cc2C(=O)N2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1.CS.Nc1ccc(F)cc1C(=O)N1CCCCC1.Nc1ccc(F)cc1C(=O)O.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H36FN5O.C16H22FN3O3.C12H15FN2O.C9H18N2O2.C9H11NO.C7H6FNO2.C4H6O4.C2H3BO2.CH4S.Na/c1-32(2)25-10-5-22(6-11-25)20-31-28-14-9-24(30)19-27(28)29(36)35-17-15-34(16-18-35)21-23-7-12-26(13-8-23)33(3)4;1-16(2,3)23-15(22)20-8-6-19(7-9-20)14(21)12-10-11(17)4-5-13(12)18;13-9-4-5-11(14)10(8-9)12(16)15-6-2-1-3-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10(2)9-5-3-8(7-11)4-6-9;8-4-1-2-6(9)5(3-4)7(10)11;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h5-14,19,31H,15-18,20-21H2,1-4H3;4-5,10H,6-9,18H2,1-3H3;4-5,8H,1-3,6-7,14H2;10H,4-7H2,1-3H3;3-7H,1-2H3;1-3H,9H2,(H,10,11);1-2H3;1H3;2H,1H3;/q;;;;;;;-1;;+1
InChIKeyONUVLXAOONWDCB-UHFFFAOYSA-N
MW1784.89 g/mol
LogP9.37
Rot. Bonds13

About CID 167605134

CID 167605134 (PubChem CID 167605134) has the molecular formula C89H121BF4N14NaO16S and a molecular weight of 1784.89 g/mol.

Molecular Properties

Compound NameCID 167605134
PubChem CID167605134
Molecular FormulaC89H121BF4N14NaO16S
Molecular Weight1784.89 g/mol
Exact Mass1783.87
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(F)ccc2N)CC1.CC(C)(C)OC(=O)N1CCNCC1.CN(C)c1ccc(C=O)cc1.CN(C)c1ccc(CNc2ccc(F)cc2C(=O)N2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1.CS.Nc1ccc(F)cc1C(=O)N1CCCCC1.Nc1ccc(F)cc1C(=O)O.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H36FN5O.C16H22FN3O3.C12H15FN2O.C9H18N2O2.C9H11NO.C7H6FNO2.C4H6O4.C2H3BO2.CH4S.Na/c1-32(2)25-10-5-22(6-11-25)20-31-28-14-9-24(30)19-27(28)29(36)35-17-15-34(16-18-35)21-23-7-12-26(13-8-23)33(3)4;1-16(2,3)23-15(22)20-8-6-19(7-9-20)14(21)12-10-11(17)4-5-13(12)18;13-9-4-5-11(14)10(8-9)12(16)15-6-2-1-3-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10(2)9-5-3-8(7-11)4-6-9;8-4-1-2-6(9)5(3-4)7(10)11;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h5-14,19,31H,15-18,20-21H2,1-4H3;4-5,10H,6-9,18H2,1-3H3;4-5,8H,1-3,6-7,14H2;10H,4-7H2,1-3H3;3-7H,1-2H3;1-3H,9H2,(H,10,11);1-2H3;1H3;2H,1H3;/q;;;;;;;-1;;+1
InChIKeyONUVLXAOONWDCB-UHFFFAOYSA-N
XLogP9.37
TPSA368.36 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.89
LogP ≤ 59.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
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tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
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CID 43535352
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
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CID 158036328
CID 158036328
(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
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4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
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5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433

Frequently Asked Questions

What is the IUPAC name of CID 167605134?
The IUPAC name of CID 167605134 (CID 167605134) is not available.
What is the SMILES notation for CID 167605134?
The canonical SMILES for CID 167605134 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(F)ccc2N)CC1.CC(C)(C)OC(=O)N1CCNCC1.CN(C)c1ccc(C=O)cc1.CN(C)c1ccc(CNc2ccc(F)cc2C(=O)N2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1.CS.Nc1ccc(F)cc1C(=O)N1CCCCC1.Nc1ccc(F)cc1C(=O)O.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 167605134?
The InChIKey is ONUVLXAOONWDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O.C16H22FN3O3.C12H15FN2O.C9H18N2O2.C9H11NO.C7H6FNO2.C4H6O4.C2H3BO2.CH4S.Na/c1-32(2)25-10-5-22(6-11-25)20-31-28-14-9-24(30)19-27(28)29(36)35-17-15-34(16-18-35)21-23-7-12-26(13-8-23)33(3)4;1-16(2,3)23-15(22)20-8-6-19(7-9-20)14(21)12-10-11(17)4-5-13(12)18;13-9-4-5-11(14)10(8-9)12(16)15-6-2-1-3-7-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10(2)9-5-3-8(7-11)4-6-9;8-4-1-2-6(9)5(3-4)7(10)11;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h5-14,19,31H,15-18,20-21H2,1-4H3;4-5,10H,6-9,18H2,1-3H3;4-5,8H,1-3,6-7,14H2;10H,4-7H2,1-3H3;3-7H,1-2H3;1-3H,9H2,(H,10,11);1-2H3;1H3;2H,1H3;/q;;;;;;;-1;;+1.
What are the key properties of CID 167605134?
CID 167605134 has a molecular weight of 1784.89 g/mol, XLogP of 9.37, 13 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167605134 is sourced from PubChem (CID 167605134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).