CID 178035238

C43H29BBr2F2N2- — CID 178035238

IUPAC—
SMILESCC1c2cccc(c2)C2=CC(c3ccc(Br)cc3)=N/C2=C2/c3c1cccc3C(C)c1cccc(c1)-c1cc(-c3ccc(Br)cc3)n([B-](F)F)c12
InChIInChI=1S/C43H29BBr2F2N2/c1-24-28-6-3-8-30(20-28)36-22-38(26-12-16-32(45)17-13-26)49-42(36)41-40-34(24)10-5-11-35(40)25(2)29-7-4-9-31(21-29)37-23-39(50(43(37)41)44(47)48)27-14-18-33(46)19-15-27/h3-25H,1-2H3/q-1/b42-41-
InChIKeyQOGCAYRPKYDDNG-DYFOJMMBSA-N
MW782.34 g/mol
LogP12.40
Rot. Bonds3

About CID 178035238

CID 178035238 (PubChem CID 178035238) has the molecular formula C43H29BBr2F2N2- and a molecular weight of 782.34 g/mol.

Molecular Properties

Compound NameCID 178035238
PubChem CID178035238
Molecular FormulaC43H29BBr2F2N2-
Molecular Weight782.34 g/mol
Exact Mass780.08
IUPAC Name—
SMILESCC1c2cccc(c2)C2=CC(c3ccc(Br)cc3)=N/C2=C2/c3c1cccc3C(C)c1cccc(c1)-c1cc(-c3ccc(Br)cc3)n([B-](F)F)c12
InChIInChI=1S/C43H29BBr2F2N2/c1-24-28-6-3-8-30(20-28)36-22-38(26-12-16-32(45)17-13-26)49-42(36)41-40-34(24)10-5-11-35(40)25(2)29-7-4-9-31(21-29)37-23-39(50(43(37)41)44(47)48)27-14-18-33(46)19-15-27/h3-25H,1-2H3/q-1/b42-41-
InChIKeyQOGCAYRPKYDDNG-DYFOJMMBSA-N
XLogP12.40
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.34
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178035238?
The IUPAC name of CID 178035238 (CID 178035238) is not available.
What is the SMILES notation for CID 178035238?
The canonical SMILES for CID 178035238 is CC1c2cccc(c2)C2=CC(c3ccc(Br)cc3)=N/C2=C2/c3c1cccc3C(C)c1cccc(c1)-c1cc(-c3ccc(Br)cc3)n([B-](F)F)c12.
What is the InChIKey of CID 178035238?
The InChIKey is QOGCAYRPKYDDNG-DYFOJMMBSA-N. The full InChI is InChI=1S/C43H29BBr2F2N2/c1-24-28-6-3-8-30(20-28)36-22-38(26-12-16-32(45)17-13-26)49-42(36)41-40-34(24)10-5-11-35(40)25(2)29-7-4-9-31(21-29)37-23-39(50(43(37)41)44(47)48)27-14-18-33(46)19-15-27/h3-25H,1-2H3/q-1/b42-41-.
What are the key properties of CID 178035238?
CID 178035238 has a molecular weight of 782.34 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178035238 is sourced from PubChem (CID 178035238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).