CID 159817493

C94H70BF9N9O8S — CID 159817493

IUPAC—
SMILESC=Cc1cccc2[nH]ccc12.C=Cc1cccc2c1ccn2-c1ccc(Oc2ccc(C(F)(F)F)c(C#N)c2)cc1.CC1(C)OC[C@H](c2cccc3c2ccn3-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)O1.N#Cc1cc(Oc2ccc(-n3ccc4c([C@H](O)CO)cccc43)cc2)ccc1C(F)(F)F.O=Cc1cccc2[nH]ccc12.[B]=NS
InChIInChI=1S/C27H21F3N2O3.C24H17F3N2O3.C24H15F3N2O.C10H9N.C9H7NO.BHNS/c1-26(2)33-16-25(35-26)22-4-3-5-24-21(22)12-13-32(24)18-6-8-19(9-7-18)34-20-10-11-23(27(28,29)30)17(14-20)15-31;25-24(26,27)21-9-8-18(12-15(21)13-28)32-17-6-4-16(5-7-17)29-11-10-19-20(23(31)14-30)2-1-3-22(19)29;1-2-16-4-3-5-23-21(16)12-13-29(23)18-6-8-19(9-7-18)30-20-10-11-22(24(25,26)27)17(14-20)15-28;1-2-8-4-3-5-10-9(8)6-7-11-10;11-6-7-2-1-3-9-8(7)4-5-10-9;1-2-3/h3-14,25H,16H2,1-2H3;1-12,23,30-31H,14H2;2-14H,1H2;2-7,11H,1H2;1-6,10H;3H/t25-;23-;;;;/m11..../s1
InChIKeyUURUPEISTXDKAA-GDTOOBFWSA-N
MW1667.51 g/mol
LogP24.41
Rot. Bonds15

About CID 159817493

CID 159817493 (PubChem CID 159817493) has the molecular formula C94H70BF9N9O8S and a molecular weight of 1667.51 g/mol.

Molecular Properties

Compound NameCID 159817493
PubChem CID159817493
Molecular FormulaC94H70BF9N9O8S
Molecular Weight1667.51 g/mol
Exact Mass1666.50
IUPAC Name—
SMILESC=Cc1cccc2[nH]ccc12.C=Cc1cccc2c1ccn2-c1ccc(Oc2ccc(C(F)(F)F)c(C#N)c2)cc1.CC1(C)OC[C@H](c2cccc3c2ccn3-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)O1.N#Cc1cc(Oc2ccc(-n3ccc4c([C@H](O)CO)cccc43)cc2)ccc1C(F)(F)F.O=Cc1cccc2[nH]ccc12.[B]=NS
InChIInChI=1S/C27H21F3N2O3.C24H17F3N2O3.C24H15F3N2O.C10H9N.C9H7NO.BHNS/c1-26(2)33-16-25(35-26)22-4-3-5-24-21(22)12-13-32(24)18-6-8-19(9-7-18)34-20-10-11-23(27(28,29)30)17(14-20)15-31;25-24(26,27)21-9-8-18(12-15(21)13-28)32-17-6-4-16(5-7-17)29-11-10-19-20(23(31)14-30)2-1-3-22(19)29;1-2-16-4-3-5-23-21(16)12-13-29(23)18-6-8-19(9-7-18)30-20-10-11-22(24(25,26)27)17(14-20)15-28;1-2-8-4-3-5-10-9(8)6-7-11-10;11-6-7-2-1-3-9-8(7)4-5-10-9;1-2-3/h3-14,25H,16H2,1-2H3;1-12,23,30-31H,14H2;2-14H,1H2;2-7,11H,1H2;1-6,10H;3H/t25-;23-;;;;/m11..../s1
InChIKeyUURUPEISTXDKAA-GDTOOBFWSA-N
XLogP24.41
TPSA233.78 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.51
LogP ≤ 524.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159817493?
The IUPAC name of CID 159817493 (CID 159817493) is not available.
What is the SMILES notation for CID 159817493?
The canonical SMILES for CID 159817493 is C=Cc1cccc2[nH]ccc12.C=Cc1cccc2c1ccn2-c1ccc(Oc2ccc(C(F)(F)F)c(C#N)c2)cc1.CC1(C)OC[C@H](c2cccc3c2ccn3-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)O1.N#Cc1cc(Oc2ccc(-n3ccc4c([C@H](O)CO)cccc43)cc2)ccc1C(F)(F)F.O=Cc1cccc2[nH]ccc12.[B]=NS.
What is the InChIKey of CID 159817493?
The InChIKey is UURUPEISTXDKAA-GDTOOBFWSA-N. The full InChI is InChI=1S/C27H21F3N2O3.C24H17F3N2O3.C24H15F3N2O.C10H9N.C9H7NO.BHNS/c1-26(2)33-16-25(35-26)22-4-3-5-24-21(22)12-13-32(24)18-6-8-19(9-7-18)34-20-10-11-23(27(28,29)30)17(14-20)15-31;25-24(26,27)21-9-8-18(12-15(21)13-28)32-17-6-4-16(5-7-17)29-11-10-19-20(23(31)14-30)2-1-3-22(19)29;1-2-16-4-3-5-23-21(16)12-13-29(23)18-6-8-19(9-7-18)30-20-10-11-22(24(25,26)27)17(14-20)15-28;1-2-8-4-3-5-10-9(8)6-7-11-10;11-6-7-2-1-3-9-8(7)4-5-10-9;1-2-3/h3-14,25H,16H2,1-2H3;1-12,23,30-31H,14H2;2-14H,1H2;2-7,11H,1H2;1-6,10H;3H/t25-;23-;;;;/m11..../s1.
What are the key properties of CID 159817493?
CID 159817493 has a molecular weight of 1667.51 g/mol, XLogP of 24.41, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159817493 is sourced from PubChem (CID 159817493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).