CID 166080028

C30H32F3N9O+2 — CID 166080028

IUPAC—
SMILESC[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC([N+]5=CN=N[CH]5)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C30H32F3N9O/c1-38-17-36-37-28(38)27(21-5-2-6-21)22-7-3-8-23(12-22)41-16-26-25(30(31,32)33)11-20(14-42(26)29(41)43)13-39-10-4-9-24(15-39)40-18-34-35-19-40/h3,7-8,11-12,14,16-19,21,24,27H,2,4-6,9-10,13,15H2,1H3/q+2/t24?,27-/m1/s1
InChIKeyFBRXVWOAUCZHKB-LFHRXCRSSA-N
MW591.64 g/mol
LogP5.21
Rot. Bonds7

About CID 166080028

CID 166080028 (PubChem CID 166080028) has the molecular formula C30H32F3N9O+2 and a molecular weight of 591.64 g/mol.

Molecular Properties

Compound NameCID 166080028
PubChem CID166080028
Molecular FormulaC30H32F3N9O+2
Molecular Weight591.64 g/mol
Exact Mass591.27
IUPAC Name—
SMILESC[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC([N+]5=CN=N[CH]5)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C30H32F3N9O/c1-38-17-36-37-28(38)27(21-5-2-6-21)22-7-3-8-23(12-22)41-16-26-25(30(31,32)33)11-20(14-42(26)29(41)43)13-39-10-4-9-24(15-39)40-18-34-35-19-40/h3,7-8,11-12,14,16-19,21,24,27H,2,4-6,9-10,13,15H2,1H3/q+2/t24?,27-/m1/s1
InChIKeyFBRXVWOAUCZHKB-LFHRXCRSSA-N
XLogP5.21
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 166080028 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 166080028?
The IUPAC name of CID 166080028 (CID 166080028) is not available.
What is the SMILES notation for CID 166080028?
The canonical SMILES for CID 166080028 is C[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC([N+]5=CN=N[CH]5)C4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of CID 166080028?
The InChIKey is FBRXVWOAUCZHKB-LFHRXCRSSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-38-17-36-37-28(38)27(21-5-2-6-21)22-7-3-8-23(12-22)41-16-26-25(30(31,32)33)11-20(14-42(26)29(41)43)13-39-10-4-9-24(15-39)40-18-34-35-19-40/h3,7-8,11-12,14,16-19,21,24,27H,2,4-6,9-10,13,15H2,1H3/q+2/t24?,27-/m1/s1.
What are the key properties of CID 166080028?
CID 166080028 has a molecular weight of 591.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166080028 is sourced from PubChem (CID 166080028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).