CID 153277946

C33H20F4N3S4+3 — CID 153277946

IUPAC—
SMILESFc1cc(F)c2c(c1)S1(Sc3cccc[n+]3S3(Sc4cccc[n+]41)c1cc(F)cc(F)c1-c1cccc[n+]13)c1ccccc1-2
InChIInChI=1S/C33H20F4N3S4/c34-21-17-24(36)32-23-9-1-2-11-27(23)43(28(32)19-21)39-15-7-4-12-30(39)42-44(40-16-8-5-13-31(40)41-43)29-20-22(35)18-25(37)33(29)26-10-3-6-14-38(26)44/h1-20H/q+3
InChIKeyQXJJNXHJXVXDKV-UHFFFAOYSA-N
MW662.80 g/mol
LogP8.57
Rot. Bonds

About CID 153277946

CID 153277946 (PubChem CID 153277946) has the molecular formula C33H20F4N3S4+3 and a molecular weight of 662.80 g/mol.

Molecular Properties

Compound NameCID 153277946
PubChem CID153277946
Molecular FormulaC33H20F4N3S4+3
Molecular Weight662.80 g/mol
Exact Mass662.05
IUPAC Name—
SMILESFc1cc(F)c2c(c1)S1(Sc3cccc[n+]3S3(Sc4cccc[n+]41)c1cc(F)cc(F)c1-c1cccc[n+]13)c1ccccc1-2
InChIInChI=1S/C33H20F4N3S4/c34-21-17-24(36)32-23-9-1-2-11-27(23)43(28(32)19-21)39-15-7-4-12-30(39)42-44(40-16-8-5-13-31(40)41-43)29-20-22(35)18-25(37)33(29)26-10-3-6-14-38(26)44/h1-20H/q+3
InChIKeyQXJJNXHJXVXDKV-UHFFFAOYSA-N
XLogP8.57
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153277946?
The IUPAC name of CID 153277946 (CID 153277946) is not available.
What is the SMILES notation for CID 153277946?
The canonical SMILES for CID 153277946 is Fc1cc(F)c2c(c1)S1(Sc3cccc[n+]3S3(Sc4cccc[n+]41)c1cc(F)cc(F)c1-c1cccc[n+]13)c1ccccc1-2.
What is the InChIKey of CID 153277946?
The InChIKey is QXJJNXHJXVXDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F4N3S4/c34-21-17-24(36)32-23-9-1-2-11-27(23)43(28(32)19-21)39-15-7-4-12-30(39)42-44(40-16-8-5-13-31(40)41-43)29-20-22(35)18-25(37)33(29)26-10-3-6-14-38(26)44/h1-20H/q+3.
What are the key properties of CID 153277946?
CID 153277946 has a molecular weight of 662.80 g/mol, XLogP of 8.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153277946 is sourced from PubChem (CID 153277946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).