N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine

C45H28F3N3OS — CID 134343667

IUPACN-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine
SMILESC=Nc1cc(-c2ccc3c(c2)c2cc(C(F)(F)F)ccc2n3-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)ccc1SC
InChIInChI=1S/C45H28F3N3OS/c1-49-37-22-27(12-20-44(37)53-2)26-11-16-40-33(21-26)34-23-28(45(46,47)48)13-17-41(34)51(40)30-15-19-43-36(25-30)35-24-29(14-18-42(35)52-43)50-38-9-5-3-7-31(38)32-8-4-6-10-39(32)50/h3-25H,1H2,2H3
InChIKeyMIGCCGHBWRKNPN-UHFFFAOYSA-N
MW715.80 g/mol
LogP13.52
Rot. Bonds5

About N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine

N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine (PubChem CID 134343667) has the molecular formula C45H28F3N3OS and a molecular weight of 715.80 g/mol. Its IUPAC name is N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine.

Molecular Properties

Compound NameN-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine
PubChem CID134343667
Molecular FormulaC45H28F3N3OS
Molecular Weight715.80 g/mol
Exact Mass715.19
IUPAC NameN-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine
SMILESC=Nc1cc(-c2ccc3c(c2)c2cc(C(F)(F)F)ccc2n3-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)ccc1SC
InChIInChI=1S/C45H28F3N3OS/c1-49-37-22-27(12-20-44(37)53-2)26-11-16-40-33(21-26)34-23-28(45(46,47)48)13-17-41(34)51(40)30-15-19-43-36(25-30)35-24-29(14-18-42(35)52-43)50-38-9-5-3-7-31(38)32-8-4-6-10-39(32)50/h3-25H,1H2,2H3
InChIKeyMIGCCGHBWRKNPN-UHFFFAOYSA-N
XLogP13.52
TPSA35.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine?
The IUPAC name of N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine (CID 134343667) is N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine.
What is the SMILES notation for N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine?
The canonical SMILES for N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine is C=Nc1cc(-c2ccc3c(c2)c2cc(C(F)(F)F)ccc2n3-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)ccc1SC.
What is the InChIKey of N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine?
The InChIKey is MIGCCGHBWRKNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28F3N3OS/c1-49-37-22-27(12-20-44(37)53-2)26-11-16-40-33(21-26)34-23-28(45(46,47)48)13-17-41(34)51(40)30-15-19-43-36(25-30)35-24-29(14-18-42(35)52-43)50-38-9-5-3-7-31(38)32-8-4-6-10-39(32)50/h3-25H,1H2,2H3.
What are the key properties of N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine?
N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine has a molecular weight of 715.80 g/mol, XLogP of 13.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[9-(8-carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-2-methylsulfanylphenyl]methanimine is sourced from PubChem (CID 134343667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).