CID 163844589

C49H36FIN7S- — CID 163844589

IUPAC—
SMILESFc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)N[I-]SN4)cc1
InChIInChI=1S/C49H36FIN7S/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/h1-32,52,54H,33H2/q-1
InChIKeySEQWLTWRVFHMQY-UHFFFAOYSA-N
MW900.85 g/mol
LogP10.30
Rot. Bonds10

About CID 163844589

CID 163844589 (PubChem CID 163844589) has the molecular formula C49H36FIN7S- and a molecular weight of 900.85 g/mol.

Molecular Properties

Compound NameCID 163844589
PubChem CID163844589
Molecular FormulaC49H36FIN7S-
Molecular Weight900.85 g/mol
Exact Mass900.18
IUPAC Name—
SMILESFc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)N[I-]SN4)cc1
InChIInChI=1S/C49H36FIN7S/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/h1-32,52,54H,33H2/q-1
InChIKeySEQWLTWRVFHMQY-UHFFFAOYSA-N
XLogP10.30
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.85
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 163844589?
The IUPAC name of CID 163844589 (CID 163844589) is not available.
What is the SMILES notation for CID 163844589?
The canonical SMILES for CID 163844589 is Fc1ccc(Cn2nnc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c32)N[I-]SN4)cc1.
What is the InChIKey of CID 163844589?
The InChIKey is SEQWLTWRVFHMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36FIN7S/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/h1-32,52,54H,33H2/q-1.
What are the key properties of CID 163844589?
CID 163844589 has a molecular weight of 900.85 g/mol, XLogP of 10.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163844589 is sourced from PubChem (CID 163844589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).