CID 160811134

C88H106B2Cl2I3N19O13S — CID 160811134

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.O[B]Oc1ccc(Oc2ccccc2)cc1.[B]=NS
InChIInChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C12H10BO3.C10H19NO3.C6H3ClIN3.BHNS/c1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(17)12-13(18)19-9-20-14(12)22;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-3/h4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3,(H2,18,19,20);1-9,14H;8,12H,4-7H2,1-3H3;1-2H,(H,9,10,11);3H
InChIKeyIQPVBRXHDSFZSD-UHFFFAOYSA-N
MW2143.24 g/mol
LogP19.66
Rot. Bonds10

About CID 160811134

CID 160811134 (PubChem CID 160811134) has the molecular formula C88H106B2Cl2I3N19O13S and a molecular weight of 2143.24 g/mol.

Molecular Properties

Compound NameCID 160811134
PubChem CID160811134
Molecular FormulaC88H106B2Cl2I3N19O13S
Molecular Weight2143.24 g/mol
Exact Mass2141.46
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.O[B]Oc1ccc(Oc2ccccc2)cc1.[B]=NS
InChIInChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C12H10BO3.C10H19NO3.C6H3ClIN3.BHNS/c1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(17)12-13(18)19-9-20-14(12)22;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-3/h4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3,(H2,18,19,20);1-9,14H;8,12H,4-7H2,1-3H3;1-2H,(H,9,10,11);3H
InChIKeyIQPVBRXHDSFZSD-UHFFFAOYSA-N
XLogP19.66
TPSA384.41 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002143.24
LogP ≤ 519.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160811134?
The IUPAC name of CID 160811134 (CID 160811134) is not available.
What is the SMILES notation for CID 160811134?
The canonical SMILES for CID 160811134 is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.O[B]Oc1ccc(Oc2ccccc2)cc1.[B]=NS.
What is the InChIKey of CID 160811134?
The InChIKey is IQPVBRXHDSFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C12H10BO3.C10H19NO3.C6H3ClIN3.BHNS/c1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(17)12-13(18)19-9-20-14(12)22;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-4-3(8)1-9-6(4)11-2-10-5;1-2-3/h4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3,(H2,18,19,20);1-9,14H;8,12H,4-7H2,1-3H3;1-2H,(H,9,10,11);3H.
What are the key properties of CID 160811134?
CID 160811134 has a molecular weight of 2143.24 g/mol, XLogP of 19.66, 10 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160811134 is sourced from PubChem (CID 160811134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).