CID 157211015

C89H112B2Cl2I3N20O13S+ — CID 157211015

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]O[n+]1ccc(Oc2ccccc2)cc1.[2H]CC.[B]=NS
InChIInChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C11H10BNO3.C10H19NO3.C6H3ClIN3.C2H6.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;14-12-16-13-8-6-11(7-9-13)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;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);1-2H3;3H/q;;;+1;;;;/i;;;;;;1D;
InChIKeyPYVLSBAXDVUUOV-IDEIXCOCSA-N
MW2176.32 g/mol
LogP19.02
Rot. Bonds10

About CID 157211015

CID 157211015 (PubChem CID 157211015) has the molecular formula C89H112B2Cl2I3N20O13S+ and a molecular weight of 2176.32 g/mol.

Molecular Properties

Compound NameCID 157211015
PubChem CID157211015
Molecular FormulaC89H112B2Cl2I3N20O13S+
Molecular Weight2176.32 g/mol
Exact Mass2174.52
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]O[n+]1ccc(Oc2ccccc2)cc1.[2H]CC.[B]=NS
InChIInChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C11H10BNO3.C10H19NO3.C6H3ClIN3.C2H6.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;14-12-16-13-8-6-11(7-9-13)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;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);1-2H3;3H/q;;;+1;;;;/i;;;;;;1D;
InChIKeyPYVLSBAXDVUUOV-IDEIXCOCSA-N
XLogP19.02
TPSA388.29 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002176.32
LogP ≤ 519.02
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157211015?
The IUPAC name of CID 157211015 (CID 157211015) is not available.
What is the SMILES notation for CID 157211015?
The canonical SMILES for CID 157211015 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]O[n+]1ccc(Oc2ccccc2)cc1.[2H]CC.[B]=NS.
What is the InChIKey of CID 157211015?
The InChIKey is PYVLSBAXDVUUOV-IDEIXCOCSA-N. The full InChI is InChI=1S/C28H31N5O3.C16H20ClIN4O2.C16H22IN5O2.C11H10BNO3.C10H19NO3.C6H3ClIN3.C2H6.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;14-12-16-13-8-6-11(7-9-13)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;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);1-2H3;3H/q;;;+1;;;;/i;;;;;;1D;.
What are the key properties of CID 157211015?
CID 157211015 has a molecular weight of 2176.32 g/mol, XLogP of 19.02, 10 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157211015 is sourced from PubChem (CID 157211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).