CID 158767565

C84H113BBr2ClN12O8S7 — CID 158767565

IUPAC—
SMILESCCCCC(CC)COC(=O)CCSc1cc(Br)cc(CC)c1.CCCCC(CC)COC(=O)CCSc1cc(CC)cc(-c2cnn(C)c2)c1.CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(Sc2cnc(CC)s2)cc(-c2cnn(C)c2)c1.CCc1ncc(Br)s1.Cl.Cn1cc(O[B]O)cn1
InChIInChI=1S/C23H34N2O2S.C19H29BrO2S.C17H19N3S2.C16H18N4O2S2.C5H6BrNS.C4H6BN2O2.ClH/c1-5-8-9-18(6-2)17-27-23(26)10-11-28-22-13-19(7-3)12-20(14-22)21-15-24-25(4)16-21;1-4-7-8-15(5-2)14-22-19(21)9-10-23-18-12-16(6-3)11-17(20)13-18;1-4-12-6-13(14-9-19-20(3)11-14)8-15(7-12)21-17-10-18-16(5-2)22-17;1-3-11-4-12(13-8-19-20(2)10-13)6-14(5-11)24(21,22)16-9-18-15(7-17)23-16;1-2-5-7-3-4(6)8-5;1-7-3-4(2-6-7)9-5-8;/h12-16,18H,5-11,17H2,1-4H3;11-13,15H,4-10,14H2,1-3H3;6-11H,4-5H2,1-3H3;4-6,8-10H,3,7,17H2,1-2H3;3H,2H2,1H3;2-3,8H,1H3;1H
InChIKeyQMCPZKVJXBPPPH-UHFFFAOYSA-N
MW1849.45 g/mol
LogP21.58
Rot. Bonds36

About CID 158767565

CID 158767565 (PubChem CID 158767565) has the molecular formula C84H113BBr2ClN12O8S7 and a molecular weight of 1849.45 g/mol.

Molecular Properties

Compound NameCID 158767565
PubChem CID158767565
Molecular FormulaC84H113BBr2ClN12O8S7
Molecular Weight1849.45 g/mol
Exact Mass1845.50
IUPAC Name—
SMILESCCCCC(CC)COC(=O)CCSc1cc(Br)cc(CC)c1.CCCCC(CC)COC(=O)CCSc1cc(CC)cc(-c2cnn(C)c2)c1.CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(Sc2cnc(CC)s2)cc(-c2cnn(C)c2)c1.CCc1ncc(Br)s1.Cl.Cn1cc(O[B]O)cn1
InChIInChI=1S/C23H34N2O2S.C19H29BrO2S.C17H19N3S2.C16H18N4O2S2.C5H6BrNS.C4H6BN2O2.ClH/c1-5-8-9-18(6-2)17-27-23(26)10-11-28-22-13-19(7-3)12-20(14-22)21-15-24-25(4)16-21;1-4-7-8-15(5-2)14-22-19(21)9-10-23-18-12-16(6-3)11-17(20)13-18;1-4-12-6-13(14-9-19-20(3)11-14)8-15(7-12)21-17-10-18-16(5-2)22-17;1-3-11-4-12(13-8-19-20(2)10-13)6-14(5-11)24(21,22)16-9-18-15(7-17)23-16;1-2-5-7-3-4(6)8-5;1-7-3-4(2-6-7)9-5-8;/h12-16,18H,5-11,17H2,1-4H3;11-13,15H,4-10,14H2,1-3H3;6-11H,4-5H2,1-3H3;4-6,8-10H,3,7,17H2,1-2H3;3H,2H2,1H3;2-3,8H,1H3;1H
InChIKeyQMCPZKVJXBPPPH-UHFFFAOYSA-N
XLogP21.58
TPSA252.17 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.45
LogP ≤ 521.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158767565?
The IUPAC name of CID 158767565 (CID 158767565) is not available.
What is the SMILES notation for CID 158767565?
The canonical SMILES for CID 158767565 is CCCCC(CC)COC(=O)CCSc1cc(Br)cc(CC)c1.CCCCC(CC)COC(=O)CCSc1cc(CC)cc(-c2cnn(C)c2)c1.CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.CCc1cc(Sc2cnc(CC)s2)cc(-c2cnn(C)c2)c1.CCc1ncc(Br)s1.Cl.Cn1cc(O[B]O)cn1.
What is the InChIKey of CID 158767565?
The InChIKey is QMCPZKVJXBPPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S.C19H29BrO2S.C17H19N3S2.C16H18N4O2S2.C5H6BrNS.C4H6BN2O2.ClH/c1-5-8-9-18(6-2)17-27-23(26)10-11-28-22-13-19(7-3)12-20(14-22)21-15-24-25(4)16-21;1-4-7-8-15(5-2)14-22-19(21)9-10-23-18-12-16(6-3)11-17(20)13-18;1-4-12-6-13(14-9-19-20(3)11-14)8-15(7-12)21-17-10-18-16(5-2)22-17;1-3-11-4-12(13-8-19-20(2)10-13)6-14(5-11)24(21,22)16-9-18-15(7-17)23-16;1-2-5-7-3-4(6)8-5;1-7-3-4(2-6-7)9-5-8;/h12-16,18H,5-11,17H2,1-4H3;11-13,15H,4-10,14H2,1-3H3;6-11H,4-5H2,1-3H3;4-6,8-10H,3,7,17H2,1-2H3;3H,2H2,1H3;2-3,8H,1H3;1H.
What are the key properties of CID 158767565?
CID 158767565 has a molecular weight of 1849.45 g/mol, XLogP of 21.58, 36 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158767565 is sourced from PubChem (CID 158767565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).