CID 139733633

C40H30BF8NO2S — CID 139733633

IUPAC—
SMILESFc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.O=C(C[S+](=O)(c1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C34H30NO2S.C6BF8/c36-34(27-38(37,32-17-9-3-10-18-32)33-19-11-4-12-20-33)30-21-23-31(24-22-30)35(25-28-13-5-1-6-14-28)26-29-15-7-2-8-16-29;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-24H,25-27H2;/q+1;-1
InChIKeyBYSBCQRLDZBGRK-UHFFFAOYSA-N
MW751.55 g/mol
LogP10.13
Rot. Bonds11

About CID 139733633

CID 139733633 (PubChem CID 139733633) has the molecular formula C40H30BF8NO2S and a molecular weight of 751.55 g/mol.

Molecular Properties

Compound NameCID 139733633
PubChem CID139733633
Molecular FormulaC40H30BF8NO2S
Molecular Weight751.55 g/mol
Exact Mass751.20
IUPAC Name—
SMILESFc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.O=C(C[S+](=O)(c1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C34H30NO2S.C6BF8/c36-34(27-38(37,32-17-9-3-10-18-32)33-19-11-4-12-20-33)30-21-23-31(24-22-30)35(25-28-13-5-1-6-14-28)26-29-15-7-2-8-16-29;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-24H,25-27H2;/q+1;-1
InChIKeyBYSBCQRLDZBGRK-UHFFFAOYSA-N
XLogP10.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.55
LogP ≤ 510.13
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'}

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Related Compounds

CID 139733209
CID 139733209
CID 139732875
CID 139732875
CID 139732941
CID 139732941
CID 139733083
CID 139733083
CID 139732948
CID 139732948
CID 139733276
CID 139733276
CID 139733382
CID 139733382
CID 139733227
CID 139733227
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
N,N-dibenzylaniline
CID 139071697
CID 139733177
CID 139733177
4-[[N-[(4-fluorophenyl)methyl]anilino]methyl]benzamide
CID 11371049

Frequently Asked Questions

What is the IUPAC name of CID 139733633?
The IUPAC name of CID 139733633 (CID 139733633) is not available.
What is the SMILES notation for CID 139733633?
The canonical SMILES for CID 139733633 is Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.O=C(C[S+](=O)(c1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of CID 139733633?
The InChIKey is BYSBCQRLDZBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30NO2S.C6BF8/c36-34(27-38(37,32-17-9-3-10-18-32)33-19-11-4-12-20-33)30-21-23-31(24-22-30)35(25-28-13-5-1-6-14-28)26-29-15-7-2-8-16-29;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h1-24H,25-27H2;/q+1;-1.
What are the key properties of CID 139733633?
CID 139733633 has a molecular weight of 751.55 g/mol, XLogP of 10.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733633 is sourced from PubChem (CID 139733633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).