CID 159415866

C52H47BBrF10N10O12P2S2 — CID 159415866

IUPAC—
SMILESCOc1cc(-c2ccc(F)c(OC(F)(F)F)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.O[B]Oc1ccc(F)c(OC(F)(F)F)c1.P.P
InChIInChI=1S/C26H20F5N5O5S.C19H17BrFN5O4S.C7H4BF4O3.2H3P/c1-40-23-12-17(15-4-6-18(27)22(11-15)41-26(29,30)31)19(28)13-21(23)36-20-8-10-35(14-16(20)5-7-25(36)37)42(38,39)34-24-3-2-9-32-33-24;1-30-17-9-13(20)14(21)10-16(17)26-15-6-8-25(11-12(15)4-5-19(26)27)31(28,29)24-18-3-2-7-22-23-18;9-5-2-1-4(15-8-13)3-6(5)14-7(10,11)12;;/h2-7,9,11-13H,8,10,14H2,1H3,(H,33,34);2-5,7,9-10H,6,8,11H2,1H3,(H,23,24);1-3,13H;2*1H3
InChIKeyAFCWNDHBJJFHIF-UHFFFAOYSA-N
MW1410.78 g/mol
LogP8.19
Rot. Bonds15

About CID 159415866

CID 159415866 (PubChem CID 159415866) has the molecular formula C52H47BBrF10N10O12P2S2 and a molecular weight of 1410.78 g/mol.

Molecular Properties

Compound NameCID 159415866
PubChem CID159415866
Molecular FormulaC52H47BBrF10N10O12P2S2
Molecular Weight1410.78 g/mol
Exact Mass1409.14
IUPAC Name—
SMILESCOc1cc(-c2ccc(F)c(OC(F)(F)F)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.O[B]Oc1ccc(F)c(OC(F)(F)F)c1.P.P
InChIInChI=1S/C26H20F5N5O5S.C19H17BrFN5O4S.C7H4BF4O3.2H3P/c1-40-23-12-17(15-4-6-18(27)22(11-15)41-26(29,30)31)19(28)13-21(23)36-20-8-10-35(14-16(20)5-7-25(36)37)42(38,39)34-24-3-2-9-32-33-24;1-30-17-9-13(20)14(21)10-16(17)26-15-6-8-25(11-12(15)4-5-19(26)27)31(28,29)24-18-3-2-7-22-23-18;9-5-2-1-4(15-8-13)3-6(5)14-7(10,11)12;;/h2-7,9,11-13H,8,10,14H2,1H3,(H,33,34);2-5,7,9-10H,6,8,11H2,1H3,(H,23,24);1-3,13H;2*1H3
InChIKeyAFCWNDHBJJFHIF-UHFFFAOYSA-N
XLogP8.19
TPSA260.76 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.78
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159415866?
The IUPAC name of CID 159415866 (CID 159415866) is not available.
What is the SMILES notation for CID 159415866?
The canonical SMILES for CID 159415866 is COc1cc(-c2ccc(F)c(OC(F)(F)F)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.O[B]Oc1ccc(F)c(OC(F)(F)F)c1.P.P.
What is the InChIKey of CID 159415866?
The InChIKey is AFCWNDHBJJFHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N5O5S.C19H17BrFN5O4S.C7H4BF4O3.2H3P/c1-40-23-12-17(15-4-6-18(27)22(11-15)41-26(29,30)31)19(28)13-21(23)36-20-8-10-35(14-16(20)5-7-25(36)37)42(38,39)34-24-3-2-9-32-33-24;1-30-17-9-13(20)14(21)10-16(17)26-15-6-8-25(11-12(15)4-5-19(26)27)31(28,29)24-18-3-2-7-22-23-18;9-5-2-1-4(15-8-13)3-6(5)14-7(10,11)12;;/h2-7,9,11-13H,8,10,14H2,1H3,(H,33,34);2-5,7,9-10H,6,8,11H2,1H3,(H,23,24);1-3,13H;2*1H3.
What are the key properties of CID 159415866?
CID 159415866 has a molecular weight of 1410.78 g/mol, XLogP of 8.19, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159415866 is sourced from PubChem (CID 159415866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).