CID 11714742

C48H44N6O2S — CID 11714742

IUPAC—
SMILESCN(C)c1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CN(Cc5ccccc5)C/C4=C\c4ccccc4)[C@@H](c4ccccc4)N2C3=O)cc1
InChIInChI=1S/C48H44N6O2S/c1-51(2)37-25-23-34(24-26-37)40-31-52(3)47(39-21-13-14-22-41(39)49-44(47)55)48(40)45(56)54-43(35-19-11-6-12-20-35)38-30-53(28-33-17-9-5-10-18-33)29-36(42(38)50-46(54)57-48)27-32-15-7-4-8-16-32/h4-27,40,43H,28-31H2,1-3H3,(H,49,55)/b36-27+/t40-,43+,47+,48-/m0/s1
InChIKeyYGLGSQIQSJNNDE-WLWQBKABSA-N
MW768.99 g/mol
LogP7.91
Rot. Bonds6

About CID 11714742

CID 11714742 (PubChem CID 11714742) has the molecular formula C48H44N6O2S and a molecular weight of 768.99 g/mol.

Molecular Properties

Compound NameCID 11714742
PubChem CID11714742
Molecular FormulaC48H44N6O2S
Molecular Weight768.99 g/mol
Exact Mass768.32
IUPAC Name—
SMILESCN(C)c1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CN(Cc5ccccc5)C/C4=C\c4ccccc4)[C@@H](c4ccccc4)N2C3=O)cc1
InChIInChI=1S/C48H44N6O2S/c1-51(2)37-25-23-34(24-26-37)40-31-52(3)47(39-21-13-14-22-41(39)49-44(47)55)48(40)45(56)54-43(35-19-11-6-12-20-35)38-30-53(28-33-17-9-5-10-18-33)29-36(42(38)50-46(54)57-48)27-32-15-7-4-8-16-32/h4-27,40,43H,28-31H2,1-3H3,(H,49,55)/b36-27+/t40-,43+,47+,48-/m0/s1
InChIKeyYGLGSQIQSJNNDE-WLWQBKABSA-N
XLogP7.91
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11714742?
The IUPAC name of CID 11714742 (CID 11714742) is not available.
What is the SMILES notation for CID 11714742?
The canonical SMILES for CID 11714742 is CN(C)c1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CN(Cc5ccccc5)C/C4=C\c4ccccc4)[C@@H](c4ccccc4)N2C3=O)cc1.
What is the InChIKey of CID 11714742?
The InChIKey is YGLGSQIQSJNNDE-WLWQBKABSA-N. The full InChI is InChI=1S/C48H44N6O2S/c1-51(2)37-25-23-34(24-26-37)40-31-52(3)47(39-21-13-14-22-41(39)49-44(47)55)48(40)45(56)54-43(35-19-11-6-12-20-35)38-30-53(28-33-17-9-5-10-18-33)29-36(42(38)50-46(54)57-48)27-32-15-7-4-8-16-32/h4-27,40,43H,28-31H2,1-3H3,(H,49,55)/b36-27+/t40-,43+,47+,48-/m0/s1.
What are the key properties of CID 11714742?
CID 11714742 has a molecular weight of 768.99 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11714742 is sourced from PubChem (CID 11714742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).