CID 139733209

C60H30BF20NO2S — CID 139733209

IUPAC—
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(C[S+](=O)(C#Cc1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C36H30NO2S.C24BF20/c38-36(29-40(39,35-19-11-4-12-20-35)26-25-30-13-5-1-6-14-30)33-21-23-34(24-22-33)37(27-31-15-7-2-8-16-31)28-32-17-9-3-10-18-32;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h1-24H,27-29H2;/q+1;-1
InChIKeyXFQKKTCIBOFVRV-UHFFFAOYSA-N
MW1219.74 g/mol
LogP13.49
Rot. Bonds13

About CID 139733209

CID 139733209 (PubChem CID 139733209) has the molecular formula C60H30BF20NO2S and a molecular weight of 1219.74 g/mol.

Molecular Properties

Compound NameCID 139733209
PubChem CID139733209
Molecular FormulaC60H30BF20NO2S
Molecular Weight1219.74 g/mol
Exact Mass1219.18
IUPAC Name—
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(C[S+](=O)(C#Cc1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C36H30NO2S.C24BF20/c38-36(29-40(39,35-19-11-4-12-20-35)26-25-30-13-5-1-6-14-30)33-21-23-34(24-22-33)37(27-31-15-7-2-8-16-31)28-32-17-9-3-10-18-32;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h1-24H,27-29H2;/q+1;-1
InChIKeyXFQKKTCIBOFVRV-UHFFFAOYSA-N
XLogP13.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.74
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 139733184
CID 139733184
CID 139733633
CID 139733633
CID 139733276
CID 139733276
CID 139733367
CID 139733367
CID 139732845
CID 139732845
CID 139732875
CID 139732875
CID 139733169
CID 139733169
CID 139732941
CID 139732941
CID 139732808
CID 139732808
[2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139734403
CID 139733045
CID 139733045
CID 139733506
CID 139733506

Frequently Asked Questions

What is the IUPAC name of CID 139733209?
The IUPAC name of CID 139733209 (CID 139733209) is not available.
What is the SMILES notation for CID 139733209?
The canonical SMILES for CID 139733209 is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(C[S+](=O)(C#Cc1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of CID 139733209?
The InChIKey is XFQKKTCIBOFVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30NO2S.C24BF20/c38-36(29-40(39,35-19-11-4-12-20-35)26-25-30-13-5-1-6-14-30)33-21-23-34(24-22-33)37(27-31-15-7-2-8-16-31)28-32-17-9-3-10-18-32;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h1-24H,27-29H2;/q+1;-1.
What are the key properties of CID 139733209?
CID 139733209 has a molecular weight of 1219.74 g/mol, XLogP of 13.49, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733209 is sourced from PubChem (CID 139733209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).