CID 159565499

C130H160B2F12N10Na2O30 — CID 159565499

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(O)(c1ccc(-c2ccc(C=O)cc2)cc1)C(F)(F)F.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.CCOC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.CCOC(=O)CC1CNCCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.O=Cc1ccncc1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+]
InChIInChI=1S/C30H34F3N3O3.C29H37F3N2O5.C24H29F3N2O3.C16H13F3O2.C13H24N2O4.C6H5NO.2C4H6O4.2C2H3BO2.2Na/c1-3-39-28(37)18-27-21-35(19-23-12-14-34-15-13-23)16-17-36(27)20-22-4-6-24(7-5-22)25-8-10-26(11-9-25)29(2,38)30(31,32)33;1-6-38-25(35)17-24-19-34(26(36)39-27(2,3)4)16-15-33(24)18-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28(5,37)29(30,31)32;1-3-32-22(30)14-21-15-28-12-13-29(21)16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(2,31)24(25,26)27;1-15(21,16(17,18)19)14-8-6-13(7-9-14)12-4-2-11(10-20)3-5-12;1-5-18-11(16)8-10-9-15(7-6-14-10)12(17)19-13(2,3)4;8-5-6-1-3-7-4-2-6;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h4-15,27,38H,3,16-21H2,1-2H3;7-14,24,37H,6,15-19H2,1-5H3;4-11,21,28,31H,3,12-16H2,1-2H3;2-10,21H,1H3;10,14H,5-9H2,1-4H3;1-5H;2*1-2H3;2*1H3;;/q;;;;;;;;2*-1;2*+1
InChIKeyZOLTWKIFWFTZIA-UHFFFAOYSA-N
MW2638.33 g/mol
LogP13.81
Rot. Bonds30

About CID 159565499

CID 159565499 (PubChem CID 159565499) has the molecular formula C130H160B2F12N10Na2O30 and a molecular weight of 2638.33 g/mol.

Molecular Properties

Compound NameCID 159565499
PubChem CID159565499
Molecular FormulaC130H160B2F12N10Na2O30
Molecular Weight2638.33 g/mol
Exact Mass2637.11
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(O)(c1ccc(-c2ccc(C=O)cc2)cc1)C(F)(F)F.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.CCOC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.CCOC(=O)CC1CNCCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.O=Cc1ccncc1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+]
InChIInChI=1S/C30H34F3N3O3.C29H37F3N2O5.C24H29F3N2O3.C16H13F3O2.C13H24N2O4.C6H5NO.2C4H6O4.2C2H3BO2.2Na/c1-3-39-28(37)18-27-21-35(19-23-12-14-34-15-13-23)16-17-36(27)20-22-4-6-24(7-5-22)25-8-10-26(11-9-25)29(2,38)30(31,32)33;1-6-38-25(35)17-24-19-34(26(36)39-27(2,3)4)16-15-33(24)18-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28(5,37)29(30,31)32;1-3-32-22(30)14-21-15-28-12-13-29(21)16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(2,31)24(25,26)27;1-15(21,16(17,18)19)14-8-6-13(7-9-14)12-4-2-11(10-20)3-5-12;1-5-18-11(16)8-10-9-15(7-6-14-10)12(17)19-13(2,3)4;8-5-6-1-3-7-4-2-6;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h4-15,27,38H,3,16-21H2,1-2H3;7-14,24,37H,6,15-19H2,1-5H3;4-11,21,28,31H,3,12-16H2,1-2H3;2-10,21H,1H3;10,14H,5-9H2,1-4H3;1-5H;2*1-2H3;2*1H3;;/q;;;;;;;;2*-1;2*+1
InChIKeyZOLTWKIFWFTZIA-UHFFFAOYSA-N
XLogP13.81
TPSA499.94 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds30
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002638.33
LogP ≤ 513.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159565499?
The IUPAC name of CID 159565499 (CID 159565499) is not available.
What is the SMILES notation for CID 159565499?
The canonical SMILES for CID 159565499 is CC(=O)OOC(C)=O.CC(=O)OOC(C)=O.CC(O)(c1ccc(-c2ccc(C=O)cc2)cc1)C(F)(F)F.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.CCOC(=O)CC1CN(Cc2ccncc2)CCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.CCOC(=O)CC1CNCCN1Cc1ccc(-c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.O=Cc1ccncc1.[B-]OC(C)=O.[B-]OC(C)=O.[Na+].[Na+].
What is the InChIKey of CID 159565499?
The InChIKey is ZOLTWKIFWFTZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O3.C29H37F3N2O5.C24H29F3N2O3.C16H13F3O2.C13H24N2O4.C6H5NO.2C4H6O4.2C2H3BO2.2Na/c1-3-39-28(37)18-27-21-35(19-23-12-14-34-15-13-23)16-17-36(27)20-22-4-6-24(7-5-22)25-8-10-26(11-9-25)29(2,38)30(31,32)33;1-6-38-25(35)17-24-19-34(26(36)39-27(2,3)4)16-15-33(24)18-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28(5,37)29(30,31)32;1-3-32-22(30)14-21-15-28-12-13-29(21)16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(2,31)24(25,26)27;1-15(21,16(17,18)19)14-8-6-13(7-9-14)12-4-2-11(10-20)3-5-12;1-5-18-11(16)8-10-9-15(7-6-14-10)12(17)19-13(2,3)4;8-5-6-1-3-7-4-2-6;2*1-3(5)7-8-4(2)6;2*1-2(4)5-3;;/h4-15,27,38H,3,16-21H2,1-2H3;7-14,24,37H,6,15-19H2,1-5H3;4-11,21,28,31H,3,12-16H2,1-2H3;2-10,21H,1H3;10,14H,5-9H2,1-4H3;1-5H;2*1-2H3;2*1H3;;/q;;;;;;;;2*-1;2*+1.
What are the key properties of CID 159565499?
CID 159565499 has a molecular weight of 2638.33 g/mol, XLogP of 13.81, 30 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159565499 is sourced from PubChem (CID 159565499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).