CID 158681002

C89H101BCl3N17NaO11 — CID 158681002

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4cccc5cc(N)ncc45)c(Cl)cc23)CC1.CC(C)=O.CC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCCCC5)c4cc3Cl)c2cn1.CC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4cc3Cl)c2cn1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H33ClN6O2.C26H27ClN6O2.C25H26ClN5.C4H6O4.C3H6O.C2H3BO2.Na/c1-18(2)34-26-13-19-7-6-8-20(23(19)16-31-26)21-15-25-22(14-24(21)30)27(33-17-32-25)35-9-11-36(12-10-35)28(37)38-29(3,4)5;1-26(2,3)35-25(34)33-9-7-32(8-10-33)24-19-12-21(27)18(13-22(19)30-15-31-24)17-6-4-5-16-11-23(28)29-14-20(16)17;1-16(2)30-24-11-17-7-6-8-18(21(17)14-27-24)19-13-23-20(12-22(19)26)25(29-15-28-23)31-9-4-3-5-10-31;1-3(5)7-8-4(2)6;1-3(2)4;1-2(4)5-3;/h6-8,13-18H,9-12H2,1-5H3,(H,31,34);4-6,11-15H,7-10H2,1-3H3,(H2,28,29);6-8,11-16H,3-5,9-10H2,1-2H3,(H,27,30);1-2H3;1-2H3;1H3;/q;;;;;-1;+1
InChIKeyVRLFDRATMZLQIO-UHFFFAOYSA-N
MW1725.06 g/mol
LogP15.08
Rot. Bonds10

About CID 158681002

CID 158681002 (PubChem CID 158681002) has the molecular formula C89H101BCl3N17NaO11 and a molecular weight of 1725.06 g/mol.

Molecular Properties

Compound NameCID 158681002
PubChem CID158681002
Molecular FormulaC89H101BCl3N17NaO11
Molecular Weight1725.06 g/mol
Exact Mass1722.69
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4cccc5cc(N)ncc45)c(Cl)cc23)CC1.CC(C)=O.CC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCCCC5)c4cc3Cl)c2cn1.CC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4cc3Cl)c2cn1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C29H33ClN6O2.C26H27ClN6O2.C25H26ClN5.C4H6O4.C3H6O.C2H3BO2.Na/c1-18(2)34-26-13-19-7-6-8-20(23(19)16-31-26)21-15-25-22(14-24(21)30)27(33-17-32-25)35-9-11-36(12-10-35)28(37)38-29(3,4)5;1-26(2,3)35-25(34)33-9-7-32(8-10-33)24-19-12-21(27)18(13-22(19)30-15-31-24)17-6-4-5-16-11-23(28)29-14-20(16)17;1-16(2)30-24-11-17-7-6-8-18(21(17)14-27-24)19-13-23-20(12-22(19)26)25(29-15-28-23)31-9-4-3-5-10-31;1-3(5)7-8-4(2)6;1-3(2)4;1-2(4)5-3;/h6-8,13-18H,9-12H2,1-5H3,(H,31,34);4-6,11-15H,7-10H2,1-3H3,(H2,28,29);6-8,11-16H,3-5,9-10H2,1-2H3,(H,27,30);1-2H3;1-2H3;1H3;/q;;;;;-1;+1
InChIKeyVRLFDRATMZLQIO-UHFFFAOYSA-N
XLogP15.08
TPSA330.86 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001725.06
LogP ≤ 515.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'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 158681002?
The IUPAC name of CID 158681002 (CID 158681002) is not available.
What is the SMILES notation for CID 158681002?
The canonical SMILES for CID 158681002 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4cccc5cc(N)ncc45)c(Cl)cc23)CC1.CC(C)=O.CC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCCCC5)c4cc3Cl)c2cn1.CC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4cc3Cl)c2cn1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158681002?
The InChIKey is VRLFDRATMZLQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O2.C26H27ClN6O2.C25H26ClN5.C4H6O4.C3H6O.C2H3BO2.Na/c1-18(2)34-26-13-19-7-6-8-20(23(19)16-31-26)21-15-25-22(14-24(21)30)27(33-17-32-25)35-9-11-36(12-10-35)28(37)38-29(3,4)5;1-26(2,3)35-25(34)33-9-7-32(8-10-33)24-19-12-21(27)18(13-22(19)30-15-31-24)17-6-4-5-16-11-23(28)29-14-20(16)17;1-16(2)30-24-11-17-7-6-8-18(21(17)14-27-24)19-13-23-20(12-22(19)26)25(29-15-28-23)31-9-4-3-5-10-31;1-3(5)7-8-4(2)6;1-3(2)4;1-2(4)5-3;/h6-8,13-18H,9-12H2,1-5H3,(H,31,34);4-6,11-15H,7-10H2,1-3H3,(H2,28,29);6-8,11-16H,3-5,9-10H2,1-2H3,(H,27,30);1-2H3;1-2H3;1H3;/q;;;;;-1;+1.
What are the key properties of CID 158681002?
CID 158681002 has a molecular weight of 1725.06 g/mol, XLogP of 15.08, 10 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158681002 is sourced from PubChem (CID 158681002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).