CID 167672434

C95H103BF21LiN18NaO14 — CID 167672434

IUPAC—
SMILESCOC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2C=O)C1.COC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2CO)C1.COC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2Cn2cnc3c(C)ncnc32)C1.COC(=O)[C@@]1(C)CCNC1.Cc1ncnc2c1ncn2Cc1c(N2CC[C@](C)(C(=O)O)C2)ccc(F)c1C(F)(F)F.Cc1ncnc2nc[nH]c12.NC1CC1.O=Cc1c(F)ccc(F)c1C(F)(F)F.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C21H21F4N5O2.C20H19F4N5O2.C15H17F4NO3.C15H15F4NO3.C8H3F5O.C7H13NO2.C6H6N4.C3H7N.B.Li.Na.H2O.H/c1-12-17-18(27-10-26-12)30(11-28-17)8-13-15(5-4-14(22)16(13)21(23,24)25)29-7-6-20(2,9-29)19(31)32-3;1-11-16-17(26-9-25-11)29(10-27-16)7-12-14(4-3-13(21)15(12)20(22,23)24)28-6-5-19(2,8-28)18(30)31;2*1-14(13(22)23-2)5-6-20(8-14)11-4-3-10(16)12(9(11)7-21)15(17,18)19;9-5-1-2-6(10)7(4(5)3-14)8(11,12)13;1-7(6(9)10-2)3-4-8-5-7;1-4-5-6(9-2-7-4)10-3-8-5;4-3-1-2-3;;;;;/h4-5,10-11H,6-9H2,1-3H3;3-4,9-10H,5-8H2,1-2H3,(H,30,31);3-4,21H,5-8H2,1-2H3;3-4,7H,5-6,8H2,1-2H3;1-3H;8H,3-5H2,1-2H3;2-3H,1H3,(H,7,8,9,10);3H,1-2,4H2;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/t20-;19-;2*14-;;7-;;;;;;;/m0000.0......./s1
InChIKeyLBRBNTWETVSWDE-ZEWHHSEQSA-M
MW2160.68 g/mol
LogP10.43
Rot. Bonds16

About CID 167672434

CID 167672434 (PubChem CID 167672434) has the molecular formula C95H103BF21LiN18NaO14 and a molecular weight of 2160.68 g/mol.

Molecular Properties

Compound NameCID 167672434
PubChem CID167672434
Molecular FormulaC95H103BF21LiN18NaO14
Molecular Weight2160.68 g/mol
Exact Mass2159.77
IUPAC Name—
SMILESCOC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2C=O)C1.COC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2CO)C1.COC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2Cn2cnc3c(C)ncnc32)C1.COC(=O)[C@@]1(C)CCNC1.Cc1ncnc2c1ncn2Cc1c(N2CC[C@](C)(C(=O)O)C2)ccc(F)c1C(F)(F)F.Cc1ncnc2nc[nH]c12.NC1CC1.O=Cc1c(F)ccc(F)c1C(F)(F)F.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C21H21F4N5O2.C20H19F4N5O2.C15H17F4NO3.C15H15F4NO3.C8H3F5O.C7H13NO2.C6H6N4.C3H7N.B.Li.Na.H2O.H/c1-12-17-18(27-10-26-12)30(11-28-17)8-13-15(5-4-14(22)16(13)21(23,24)25)29-7-6-20(2,9-29)19(31)32-3;1-11-16-17(26-9-25-11)29(10-27-16)7-12-14(4-3-13(21)15(12)20(22,23)24)28-6-5-19(2,8-28)18(30)31;2*1-14(13(22)23-2)5-6-20(8-14)11-4-3-10(16)12(9(11)7-21)15(17,18)19;9-5-1-2-6(10)7(4(5)3-14)8(11,12)13;1-7(6(9)10-2)3-4-8-5-7;1-4-5-6(9-2-7-4)10-3-8-5;4-3-1-2-3;;;;;/h4-5,10-11H,6-9H2,1-3H3;3-4,9-10H,5-8H2,1-2H3,(H,30,31);3-4,21H,5-8H2,1-2H3;3-4,7H,5-6,8H2,1-2H3;1-3H;8H,3-5H2,1-2H3;2-3H,1H3,(H,7,8,9,10);3H,1-2,4H2;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/t20-;19-;2*14-;;7-;;;;;;;/m0000.0......./s1
InChIKeyLBRBNTWETVSWDE-ZEWHHSEQSA-M
XLogP10.43
TPSA419.54 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002160.68
LogP ≤ 510.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167672434?
The IUPAC name of CID 167672434 (CID 167672434) is not available.
What is the SMILES notation for CID 167672434?
The canonical SMILES for CID 167672434 is COC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2C=O)C1.COC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2CO)C1.COC(=O)[C@@]1(C)CCN(c2ccc(F)c(C(F)(F)F)c2Cn2cnc3c(C)ncnc32)C1.COC(=O)[C@@]1(C)CCNC1.Cc1ncnc2c1ncn2Cc1c(N2CC[C@](C)(C(=O)O)C2)ccc(F)c1C(F)(F)F.Cc1ncnc2nc[nH]c12.NC1CC1.O=Cc1c(F)ccc(F)c1C(F)(F)F.[B].[H-].[Li+].[Na+].[OH-].
What is the InChIKey of CID 167672434?
The InChIKey is LBRBNTWETVSWDE-ZEWHHSEQSA-M. The full InChI is InChI=1S/C21H21F4N5O2.C20H19F4N5O2.C15H17F4NO3.C15H15F4NO3.C8H3F5O.C7H13NO2.C6H6N4.C3H7N.B.Li.Na.H2O.H/c1-12-17-18(27-10-26-12)30(11-28-17)8-13-15(5-4-14(22)16(13)21(23,24)25)29-7-6-20(2,9-29)19(31)32-3;1-11-16-17(26-9-25-11)29(10-27-16)7-12-14(4-3-13(21)15(12)20(22,23)24)28-6-5-19(2,8-28)18(30)31;2*1-14(13(22)23-2)5-6-20(8-14)11-4-3-10(16)12(9(11)7-21)15(17,18)19;9-5-1-2-6(10)7(4(5)3-14)8(11,12)13;1-7(6(9)10-2)3-4-8-5-7;1-4-5-6(9-2-7-4)10-3-8-5;4-3-1-2-3;;;;;/h4-5,10-11H,6-9H2,1-3H3;3-4,9-10H,5-8H2,1-2H3,(H,30,31);3-4,21H,5-8H2,1-2H3;3-4,7H,5-6,8H2,1-2H3;1-3H;8H,3-5H2,1-2H3;2-3H,1H3,(H,7,8,9,10);3H,1-2,4H2;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/t20-;19-;2*14-;;7-;;;;;;;/m0000.0......./s1.
What are the key properties of CID 167672434?
CID 167672434 has a molecular weight of 2160.68 g/mol, XLogP of 10.43, 16 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167672434 is sourced from PubChem (CID 167672434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).