CID 159504349

C90H68BBrCl3F13N8O16P3S3 — CID 159504349

IUPAC—
SMILESCOc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Cc5cccnn5)ccc43)cc2F)ccc1Cl.COc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Oc5c(F)c(F)c(F)c(F)c5F)ccc43)cc2F)ccc1Cl.COc1cc(O[B]O)ccc1Cl.Cc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1cccnn1.P.P.P
InChIInChI=1S/C29H16ClF6NO5S.C28H21ClFN3O4S.C22H10BrF6NO4S.C7H7BClO3.C4H5N3.3H3P/c1-13-9-17(14-3-6-18(30)22(11-14)41-2)19(31)12-21(13)37-20-7-5-16(10-15(20)4-8-23(37)38)43(39,40)42-29-27(35)25(33)24(32)26(34)28(29)36;1-17-12-22(18-5-8-23(29)27(14-18)37-2)24(30)15-26(17)33-25-9-7-21(13-19(25)6-10-28(33)34)38(35,36)16-20-4-3-11-31-32-20;1-9-6-12(23)13(24)8-15(9)30-14-4-3-11(7-10(14)2-5-16(30)31)35(32,33)34-22-20(28)18(26)17(25)19(27)21(22)29;1-11-7-4-5(12-8-10)2-3-6(7)9;5-4-2-1-3-6-7-4;;;/h3-12H,1-2H3;3-15H,16H2,1-2H3;2-8H,1H3;2-4,10H,1H3;1-3H,(H2,5,7);3*1H3
InChIKeyKLPYGWSVRMYRSV-UHFFFAOYSA-N
MW2150.75 g/mol
LogP19.91
Rot. Bonds19

About CID 159504349

CID 159504349 (PubChem CID 159504349) has the molecular formula C90H68BBrCl3F13N8O16P3S3 and a molecular weight of 2150.75 g/mol.

Molecular Properties

Compound NameCID 159504349
PubChem CID159504349
Molecular FormulaC90H68BBrCl3F13N8O16P3S3
Molecular Weight2150.75 g/mol
Exact Mass2147.13
IUPAC Name—
SMILESCOc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Cc5cccnn5)ccc43)cc2F)ccc1Cl.COc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Oc5c(F)c(F)c(F)c(F)c5F)ccc43)cc2F)ccc1Cl.COc1cc(O[B]O)ccc1Cl.Cc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1cccnn1.P.P.P
InChIInChI=1S/C29H16ClF6NO5S.C28H21ClFN3O4S.C22H10BrF6NO4S.C7H7BClO3.C4H5N3.3H3P/c1-13-9-17(14-3-6-18(30)22(11-14)41-2)19(31)12-21(13)37-20-7-5-16(10-15(20)4-8-23(37)38)43(39,40)42-29-27(35)25(33)24(32)26(34)28(29)36;1-17-12-22(18-5-8-23(29)27(14-18)37-2)24(30)15-26(17)33-25-9-7-21(13-19(25)6-10-28(33)34)38(35,36)16-20-4-3-11-31-32-20;1-9-6-12(23)13(24)8-15(9)30-14-4-3-11(7-10(14)2-5-16(30)31)35(32,33)34-22-20(28)18(26)17(25)19(27)21(22)29;1-11-7-4-5(12-8-10)2-3-6(7)9;5-4-2-1-3-6-7-4;;;/h3-12H,1-2H3;3-15H,16H2,1-2H3;2-8H,1H3;2-4,10H,1H3;1-3H,(H2,5,7);3*1H3
InChIKeyKLPYGWSVRMYRSV-UHFFFAOYSA-N
XLogP19.91
TPSA321.61 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002150.75
LogP ≤ 519.91
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 159606051
CID 159606051
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CID 157121611
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
CID 159025210
1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one
CID 158717289
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 158285310
CID 158285310
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 163906250
CID 159415866
CID 159415866
CID 157318842
CID 157318842
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
(2,3,4,5,6-pentafluorophenyl) 1-(4-ethenyl-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 123335670
1-(4-bromo-5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyridazin-3-amine;6-methyl-2-[(2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 163895457

Frequently Asked Questions

What is the IUPAC name of CID 159504349?
The IUPAC name of CID 159504349 (CID 159504349) is not available.
What is the SMILES notation for CID 159504349?
The canonical SMILES for CID 159504349 is COc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Cc5cccnn5)ccc43)cc2F)ccc1Cl.COc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Oc5c(F)c(F)c(F)c(F)c5F)ccc43)cc2F)ccc1Cl.COc1cc(O[B]O)ccc1Cl.Cc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1cccnn1.P.P.P.
What is the InChIKey of CID 159504349?
The InChIKey is KLPYGWSVRMYRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16ClF6NO5S.C28H21ClFN3O4S.C22H10BrF6NO4S.C7H7BClO3.C4H5N3.3H3P/c1-13-9-17(14-3-6-18(30)22(11-14)41-2)19(31)12-21(13)37-20-7-5-16(10-15(20)4-8-23(37)38)43(39,40)42-29-27(35)25(33)24(32)26(34)28(29)36;1-17-12-22(18-5-8-23(29)27(14-18)37-2)24(30)15-26(17)33-25-9-7-21(13-19(25)6-10-28(33)34)38(35,36)16-20-4-3-11-31-32-20;1-9-6-12(23)13(24)8-15(9)30-14-4-3-11(7-10(14)2-5-16(30)31)35(32,33)34-22-20(28)18(26)17(25)19(27)21(22)29;1-11-7-4-5(12-8-10)2-3-6(7)9;5-4-2-1-3-6-7-4;;;/h3-12H,1-2H3;3-15H,16H2,1-2H3;2-8H,1H3;2-4,10H,1H3;1-3H,(H2,5,7);3*1H3.
What are the key properties of CID 159504349?
CID 159504349 has a molecular weight of 2150.75 g/mol, XLogP of 19.91, 19 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159504349 is sourced from PubChem (CID 159504349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).