CID 161016941

C62H66BCl3N11O12S2- — CID 161016941

IUPAC—
SMILESC.COc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CCl)c2)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.O=C(Cl)c1cccc(CCl)c1.S=c1nc[nH]c2[nH]ncc12.[B-]
InChIInChI=1S/C22H21N5O4S.C17H18ClNO4.C9H13NO3.C8H6Cl2O.C5H4N4S.CH4.B/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22;1-21-14-8-13(9-15(22-2)16(14)23-3)19-17(20)12-6-4-5-11(7-12)10-18;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-6-2-1-3-7(4-6)8(10)11;10-5-3-1-8-9-4(3)6-2-7-5;;/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27);4-9H,10H2,1-3H3,(H,19,20);4-5H,10H2,1-3H3;1-4H,5H2;1-2H,(H2,6,7,8,9,10);1H4;/q;;;;;;-1
InChIKeySPIVXOWYBGKKBN-UHFFFAOYSA-N
MW1338.58 g/mol
LogP13.00
Rot. Bonds19

About CID 161016941

CID 161016941 (PubChem CID 161016941) has the molecular formula C62H66BCl3N11O12S2- and a molecular weight of 1338.58 g/mol.

Molecular Properties

Compound NameCID 161016941
PubChem CID161016941
Molecular FormulaC62H66BCl3N11O12S2-
Molecular Weight1338.58 g/mol
Exact Mass1336.35
IUPAC Name—
SMILESC.COc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CCl)c2)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.O=C(Cl)c1cccc(CCl)c1.S=c1nc[nH]c2[nH]ncc12.[B-]
InChIInChI=1S/C22H21N5O4S.C17H18ClNO4.C9H13NO3.C8H6Cl2O.C5H4N4S.CH4.B/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22;1-21-14-8-13(9-15(22-2)16(14)23-3)19-17(20)12-6-4-5-11(7-12)10-18;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-6-2-1-3-7(4-6)8(10)11;10-5-3-1-8-9-4(3)6-2-7-5;;/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27);4-9H,10H2,1-3H3,(H,19,20);4-5H,10H2,1-3H3;1-4H,5H2;1-2H,(H2,6,7,8,9,10);1H4;/q;;;;;;-1
InChIKeySPIVXOWYBGKKBN-UHFFFAOYSA-N
XLogP13.00
TPSA296.18 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001338.58
LogP ≤ 513.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 20597246
N-(4-propylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597722
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
1-(3,5-dimethoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(3,4-dimethylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
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3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669
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CID 10223398
6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride
CID 157372959
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CID 159450650
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Frequently Asked Questions

What is the IUPAC name of CID 161016941?
The IUPAC name of CID 161016941 (CID 161016941) is not available.
What is the SMILES notation for CID 161016941?
The canonical SMILES for CID 161016941 is C.COc1cc(N)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CCl)c2)cc(OC)c1OC.COc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.O=C(Cl)c1cccc(CCl)c1.S=c1nc[nH]c2[nH]ncc12.[B-].
What is the InChIKey of CID 161016941?
The InChIKey is SPIVXOWYBGKKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S.C17H18ClNO4.C9H13NO3.C8H6Cl2O.C5H4N4S.CH4.B/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22;1-21-14-8-13(9-15(22-2)16(14)23-3)19-17(20)12-6-4-5-11(7-12)10-18;1-11-7-4-6(10)5-8(12-2)9(7)13-3;9-5-6-2-1-3-7(4-6)8(10)11;10-5-3-1-8-9-4(3)6-2-7-5;;/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27);4-9H,10H2,1-3H3,(H,19,20);4-5H,10H2,1-3H3;1-4H,5H2;1-2H,(H2,6,7,8,9,10);1H4;/q;;;;;;-1.
What are the key properties of CID 161016941?
CID 161016941 has a molecular weight of 1338.58 g/mol, XLogP of 13.00, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161016941 is sourced from PubChem (CID 161016941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).