CID 139733276

C54H28BF20NOS — CID 139733276

IUPAC—
SMILESC[S+](=O)(C#Cc1ccccc1)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.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
InChIInChI=1S/C30H28NOS.C24BF20/c1-33(32,22-21-26-11-5-2-6-12-26)25-29-17-19-30(20-18-29)31(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28;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/h2-20H,23-25H2,1H3;/q+1;-1
InChIKeyVKENQIQHJFQVBL-UHFFFAOYSA-N
MW1129.66 g/mol
LogP12.38
Rot. Bonds11

About CID 139733276

CID 139733276 (PubChem CID 139733276) has the molecular formula C54H28BF20NOS and a molecular weight of 1129.66 g/mol.

Molecular Properties

Compound NameCID 139733276
PubChem CID139733276
Molecular FormulaC54H28BF20NOS
Molecular Weight1129.66 g/mol
Exact Mass1129.17
IUPAC Name—
SMILESC[S+](=O)(C#Cc1ccccc1)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.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
InChIInChI=1S/C30H28NOS.C24BF20/c1-33(32,22-21-26-11-5-2-6-12-26)25-29-17-19-30(20-18-29)31(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28;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/h2-20H,23-25H2,1H3;/q+1;-1
InChIKeyVKENQIQHJFQVBL-UHFFFAOYSA-N
XLogP12.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.66
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

CID 139732808
CID 139732808
CID 139733045
CID 139733045
CID 139732955
CID 139732955
CID 139733209
CID 139733209
CID 139733169
CID 139733169
CID 139733367
CID 139733367
CID 139732845
CID 139732845
CID 139732901
CID 139732901
CID 139733382
CID 139733382
CID 139733633
CID 139733633
N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline
CID 22036185
CID 139733184
CID 139733184

Frequently Asked Questions

What is the IUPAC name of CID 139733276?
The IUPAC name of CID 139733276 (CID 139733276) is not available.
What is the SMILES notation for CID 139733276?
The canonical SMILES for CID 139733276 is C[S+](=O)(C#Cc1ccccc1)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.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.
What is the InChIKey of CID 139733276?
The InChIKey is VKENQIQHJFQVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NOS.C24BF20/c1-33(32,22-21-26-11-5-2-6-12-26)25-29-17-19-30(20-18-29)31(23-27-13-7-3-8-14-27)24-28-15-9-4-10-16-28;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/h2-20H,23-25H2,1H3;/q+1;-1.
What are the key properties of CID 139733276?
CID 139733276 has a molecular weight of 1129.66 g/mol, XLogP of 12.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733276 is sourced from PubChem (CID 139733276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).