CID 157121611

C79H67BBr2Cl2F5N7O17P3S3 — CID 157121611

IUPAC—
SMILESCOc1cc(Cl)cc(-c2ccc(-n3c(=O)ccc4cc(S(=O)(=O)Cc5ccon5)ccc43)c(C)c2)c1.COc1cc(Cl)cc(O[B]O)c1.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1ccon1.P.P.P
InChIInChI=1S/C27H21ClN2O5S.C22H11BrF5NO4S.C20H15BrN2O4S.C7H7BClO3.C3H4N2O.3H3P/c1-17-11-18(20-12-21(28)15-23(13-20)34-2)3-6-25(17)30-26-7-5-24(14-19(26)4-8-27(30)31)36(32,33)16-22-9-10-35-29-22;1-10-8-12(23)3-5-14(10)29-15-6-4-13(9-11(15)2-7-16(29)30)34(31,32)33-22-20(27)18(25)17(24)19(26)21(22)28;1-13-10-15(21)3-5-18(13)23-19-6-4-17(11-14(19)2-7-20(23)24)28(25,26)12-16-8-9-27-22-16;1-11-6-2-5(9)3-7(4-6)12-8-10;4-3-1-2-6-5-3;;;/h3-15H,16H2,1-2H3;2-9H,1H3;2-11H,12H2,1H3;2-4,10H,1H3;1-2H,(H2,4,5);3*1H3
InChIKeyQPXCJXWQOGUAKI-UHFFFAOYSA-N
MW1912.08 g/mol
LogP16.82
Rot. Bonds17

About CID 157121611

CID 157121611 (PubChem CID 157121611) has the molecular formula C79H67BBr2Cl2F5N7O17P3S3 and a molecular weight of 1912.08 g/mol.

Molecular Properties

Compound NameCID 157121611
PubChem CID157121611
Molecular FormulaC79H67BBr2Cl2F5N7O17P3S3
Molecular Weight1912.08 g/mol
Exact Mass1908.07
IUPAC Name—
SMILESCOc1cc(Cl)cc(-c2ccc(-n3c(=O)ccc4cc(S(=O)(=O)Cc5ccon5)ccc43)c(C)c2)c1.COc1cc(Cl)cc(O[B]O)c1.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1ccon1.P.P.P
InChIInChI=1S/C27H21ClN2O5S.C22H11BrF5NO4S.C20H15BrN2O4S.C7H7BClO3.C3H4N2O.3H3P/c1-17-11-18(20-12-21(28)15-23(13-20)34-2)3-6-25(17)30-26-7-5-24(14-19(26)4-8-27(30)31)36(32,33)16-22-9-10-35-29-22;1-10-8-12(23)3-5-14(10)29-15-6-4-13(9-11(15)2-7-16(29)30)34(31,32)33-22-20(27)18(25)17(24)19(26)21(22)28;1-13-10-15(21)3-5-18(13)23-19-6-4-17(11-14(19)2-7-20(23)24)28(25,26)12-16-8-9-27-22-16;1-11-6-2-5(9)3-7(4-6)12-8-10;4-3-1-2-6-5-3;;;/h3-15H,16H2,1-2H3;2-9H,1H3;2-11H,12H2,1H3;2-4,10H,1H3;1-2H,(H2,4,5);3*1H3
InChIKeyQPXCJXWQOGUAKI-UHFFFAOYSA-N
XLogP16.82
TPSA329.68 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.08
LogP ≤ 516.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 158285310
CID 158285310
1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 158857531
CID 159504349
CID 159504349
CID 159606051
CID 159606051
1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinoxalin-2-one;1-(4-bromo-2-methoxyphenyl)-2-oxoquinoxaline-6-sulfonyl chloride;1,2-oxazol-3-amine
CID 160671602
1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
CID 163782764
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
CID 159025210
(2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 123335670
CID 161275104
CID 161275104
bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane
CID 159838165
bis(trimethylsilyl)azanide;bis(1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxo-N-pyrimidin-4-ylquinoline-6-sulfonamide);methane;(2,3,4,5,6-pentafluorophenyl) 1-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]-2-oxoquinoline-6-sulfonate;phosphane;pyrimidin-4-amine
CID 158695972
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613

Frequently Asked Questions

What is the IUPAC name of CID 157121611?
The IUPAC name of CID 157121611 (CID 157121611) is not available.
What is the SMILES notation for CID 157121611?
The canonical SMILES for CID 157121611 is COc1cc(Cl)cc(-c2ccc(-n3c(=O)ccc4cc(S(=O)(=O)Cc5ccon5)ccc43)c(C)c2)c1.COc1cc(Cl)cc(O[B]O)c1.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.Cc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1ccon1.P.P.P.
What is the InChIKey of CID 157121611?
The InChIKey is QPXCJXWQOGUAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O5S.C22H11BrF5NO4S.C20H15BrN2O4S.C7H7BClO3.C3H4N2O.3H3P/c1-17-11-18(20-12-21(28)15-23(13-20)34-2)3-6-25(17)30-26-7-5-24(14-19(26)4-8-27(30)31)36(32,33)16-22-9-10-35-29-22;1-10-8-12(23)3-5-14(10)29-15-6-4-13(9-11(15)2-7-16(29)30)34(31,32)33-22-20(27)18(25)17(24)19(26)21(22)28;1-13-10-15(21)3-5-18(13)23-19-6-4-17(11-14(19)2-7-20(23)24)28(25,26)12-16-8-9-27-22-16;1-11-6-2-5(9)3-7(4-6)12-8-10;4-3-1-2-6-5-3;;;/h3-15H,16H2,1-2H3;2-9H,1H3;2-11H,12H2,1H3;2-4,10H,1H3;1-2H,(H2,4,5);3*1H3.
What are the key properties of CID 157121611?
CID 157121611 has a molecular weight of 1912.08 g/mol, XLogP of 16.82, 17 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157121611 is sourced from PubChem (CID 157121611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).