CID 159606051

C58H39BBrF14N2O12P2S2 — CID 159606051

IUPAC—
SMILESCOc1cc(-c2ccc(F)c(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Cc1cc(O[B]O)ccc1F.P.P
InChIInChI=1S/C29H16F7NO5S.C22H10BrF6NO5S.C7H7BFO2.2H3P/c1-13-9-14(3-6-18(13)30)17-11-22(41-2)21(12-19(17)31)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;1-34-15-7-11(23)12(24)8-14(15)30-13-4-3-10(6-9(13)2-5-16(30)31)36(32,33)35-22-20(28)18(26)17(25)19(27)21(22)29;1-5-4-6(11-8-10)2-3-7(5)9;;/h3-12H,1-2H3;2-8H,1H3;2-4,10H,1H3;2*1H3
InChIKeyWRFGVYIOFWISBN-UHFFFAOYSA-N
MW1438.72 g/mol
LogP13.24
Rot. Bonds13

About CID 159606051

CID 159606051 (PubChem CID 159606051) has the molecular formula C58H39BBrF14N2O12P2S2 and a molecular weight of 1438.72 g/mol.

Molecular Properties

Compound NameCID 159606051
PubChem CID159606051
Molecular FormulaC58H39BBrF14N2O12P2S2
Molecular Weight1438.72 g/mol
Exact Mass1437.05
IUPAC Name—
SMILESCOc1cc(-c2ccc(F)c(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Cc1cc(O[B]O)ccc1F.P.P
InChIInChI=1S/C29H16F7NO5S.C22H10BrF6NO5S.C7H7BFO2.2H3P/c1-13-9-14(3-6-18(13)30)17-11-22(41-2)21(12-19(17)31)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;1-34-15-7-11(23)12(24)8-14(15)30-13-4-3-10(6-9(13)2-5-16(30)31)36(32,33)35-22-20(28)18(26)17(25)19(27)21(22)29;1-5-4-6(11-8-10)2-3-7(5)9;;/h3-12H,1-2H3;2-8H,1H3;2-4,10H,1H3;2*1H3
InChIKeyWRFGVYIOFWISBN-UHFFFAOYSA-N
XLogP13.24
TPSA178.66 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.72
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of CID 159606051?
The IUPAC name of CID 159606051 (CID 159606051) is not available.
What is the SMILES notation for CID 159606051?
The canonical SMILES for CID 159606051 is COc1cc(-c2ccc(F)c(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Cc1cc(O[B]O)ccc1F.P.P.
What is the InChIKey of CID 159606051?
The InChIKey is WRFGVYIOFWISBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F7NO5S.C22H10BrF6NO5S.C7H7BFO2.2H3P/c1-13-9-14(3-6-18(13)30)17-11-22(41-2)21(12-19(17)31)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;1-34-15-7-11(23)12(24)8-14(15)30-13-4-3-10(6-9(13)2-5-16(30)31)36(32,33)35-22-20(28)18(26)17(25)19(27)21(22)29;1-5-4-6(11-8-10)2-3-7(5)9;;/h3-12H,1-2H3;2-8H,1H3;2-4,10H,1H3;2*1H3.
What are the key properties of CID 159606051?
CID 159606051 has a molecular weight of 1438.72 g/mol, XLogP of 13.24, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159606051 is sourced from PubChem (CID 159606051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).