CID 163844588

C49H35FIN7S-2 — CID 163844588

IUPAC—
SMILESFc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)N[I-]S[N-]4)cc1
InChIInChI=1S/C49H35FIN7S/c50-37-27-21-34(22-28-37)33-56-49-45(36-25-31-43(32-26-36)58(40-17-9-3-10-18-40)41-19-11-4-12-20-41)46-47(54-59-51-52-46)44(48(49)53-55-56)35-23-29-42(30-24-35)57(38-13-5-1-6-14-38)39-15-7-2-8-16-39/h1-32,52H,33H2/q-2
InChIKeyGCLQWSYHDRGHHT-UHFFFAOYSA-N
MW899.84 g/mol
LogP10.89
Rot. Bonds10

About CID 163844588

CID 163844588 (PubChem CID 163844588) has the molecular formula C49H35FIN7S-2 and a molecular weight of 899.84 g/mol.

Molecular Properties

Compound NameCID 163844588
PubChem CID163844588
Molecular FormulaC49H35FIN7S-2
Molecular Weight899.84 g/mol
Exact Mass899.17
IUPAC Name—
SMILESFc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)N[I-]S[N-]4)cc1
InChIInChI=1S/C49H35FIN7S/c50-37-27-21-34(22-28-37)33-56-49-45(36-25-31-43(32-26-36)58(40-17-9-3-10-18-40)41-19-11-4-12-20-41)46-47(54-59-51-52-46)44(48(49)53-55-56)35-23-29-42(30-24-35)57(38-13-5-1-6-14-38)39-15-7-2-8-16-39/h1-32,52H,33H2/q-2
InChIKeyGCLQWSYHDRGHHT-UHFFFAOYSA-N
XLogP10.89
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.84
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 163844588 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 163844588?
The IUPAC name of CID 163844588 (CID 163844588) is not available.
What is the SMILES notation for CID 163844588?
The canonical SMILES for CID 163844588 is Fc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)N[I-]S[N-]4)cc1.
What is the InChIKey of CID 163844588?
The InChIKey is GCLQWSYHDRGHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35FIN7S/c50-37-27-21-34(22-28-37)33-56-49-45(36-25-31-43(32-26-36)58(40-17-9-3-10-18-40)41-19-11-4-12-20-41)46-47(54-59-51-52-46)44(48(49)53-55-56)35-23-29-42(30-24-35)57(38-13-5-1-6-14-38)39-15-7-2-8-16-39/h1-32,52H,33H2/q-2.
What are the key properties of CID 163844588?
CID 163844588 has a molecular weight of 899.84 g/mol, XLogP of 10.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163844588 is sourced from PubChem (CID 163844588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).