CID 164987927

C134H176B2F12N10Na2O30 — CID 164987927

IUPAC—
SMILESC.C.C.C.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+]
InChIInChI=1S/C30H34F3N3O3.C29H37F3N2O5.C24H29F3N2O3.C16H13F3O2.C13H24N2O4.C6H5NO.2C4H6O4.2C2H3BO2.4CH4.2Na/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;4*1H4;;/q;;;;;;;;2*-1;;;;;2*+1
InChIKeyKVZADBXFAHKWDI-UHFFFAOYSA-N
MW2702.50 g/mol
LogP16.36
Rot. Bonds30

About CID 164987927

CID 164987927 (PubChem CID 164987927) has the molecular formula C134H176B2F12N10Na2O30 and a molecular weight of 2702.50 g/mol.

Molecular Properties

Compound NameCID 164987927
PubChem CID164987927
Molecular FormulaC134H176B2F12N10Na2O30
Molecular Weight2702.50 g/mol
Exact Mass2701.23
IUPAC Name—
SMILESC.C.C.C.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+]
InChIInChI=1S/C30H34F3N3O3.C29H37F3N2O5.C24H29F3N2O3.C16H13F3O2.C13H24N2O4.C6H5NO.2C4H6O4.2C2H3BO2.4CH4.2Na/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;4*1H4;;/q;;;;;;;;2*-1;;;;;2*+1
InChIKeyKVZADBXFAHKWDI-UHFFFAOYSA-N
XLogP16.36
TPSA499.94 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds30
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002702.50
LogP ≤ 516.36
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 164987927?
The IUPAC name of CID 164987927 (CID 164987927) is not available.
What is the SMILES notation for CID 164987927?
The canonical SMILES for CID 164987927 is C.C.C.C.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 164987927?
The InChIKey is KVZADBXFAHKWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O3.C29H37F3N2O5.C24H29F3N2O3.C16H13F3O2.C13H24N2O4.C6H5NO.2C4H6O4.2C2H3BO2.4CH4.2Na/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;4*1H4;;/q;;;;;;;;2*-1;;;;;2*+1.
What are the key properties of CID 164987927?
CID 164987927 has a molecular weight of 2702.50 g/mol, XLogP of 16.36, 30 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164987927 is sourced from PubChem (CID 164987927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).