N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide

C53H35N3OS — CID 118507972

IUPACN-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1cccc2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c12)c1cccc2sc3ccccc3c12)c1ccccc1
InChIInChI=1S/C53H35N3OS/c1-33(35-15-5-3-6-16-35)54-53(42-22-14-26-50-52(42)41-20-10-12-25-49(41)58-50)55-34(2)39-21-13-24-48-51(39)44-32-37(28-30-47(44)57-48)36-27-29-46-43(31-36)40-19-9-11-23-45(40)56(46)38-17-7-4-8-18-38/h3-32H,1H2,2H3/b54-53-,55-34+
InChIKeyDFHKXQRQIMPDHY-ULTIDJCNSA-N
MW761.95 g/mol
LogP14.64
Rot. Bonds6

About N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide

N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide (PubChem CID 118507972) has the molecular formula C53H35N3OS and a molecular weight of 761.95 g/mol. Its IUPAC name is N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide.

Molecular Properties

Compound NameN-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide
PubChem CID118507972
Molecular FormulaC53H35N3OS
Molecular Weight761.95 g/mol
Exact Mass761.25
IUPAC NameN-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1cccc2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c12)c1cccc2sc3ccccc3c12)c1ccccc1
InChIInChI=1S/C53H35N3OS/c1-33(35-15-5-3-6-16-35)54-53(42-22-14-26-50-52(42)41-20-10-12-25-49(41)58-50)55-34(2)39-21-13-24-48-51(39)44-32-37(28-30-47(44)57-48)36-27-29-46-43(31-36)40-19-9-11-23-45(40)56(46)38-17-7-4-8-18-38/h3-32H,1H2,2H3/b54-53-,55-34+
InChIKeyDFHKXQRQIMPDHY-ULTIDJCNSA-N
XLogP14.64
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.95
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]methylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 144955964
9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
CID 144825890
2-methyl-N-phenyl-N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethenyl]aniline
CID 145202914
3-[9-[9-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 168768814
3-[8-[9-(4-dibenzofuran-3-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole
CID 168768745
N,N-di(dibenzothiophen-3-yl)-8-(9-phenylcarbazol-3-yl)dibenzofuran-1-amine
CID 138577647
3-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-9-phenylcarbazole
CID 122451698
3-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 129291947
9-dibenzofuran-2-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;9-dibenzothiophen-2-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3,6,9-tris(9-phenylcarbazol-3-yl)carbazole
CID 161382413
3-dibenzofuran-2-yl-9-phenylcarbazole;3-dibenzothiophen-2-yl-9-phenylcarbazole;3-dibenzothiophen-2-yl-9-(4-phenylphenyl)carbazole
CID 160651391
3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-6-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-9-phenylcarbazole
CID 90265537
9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole
CID 166913990

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide?
The IUPAC name of N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide (CID 118507972) is N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide.
What is the SMILES notation for N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide?
The canonical SMILES for N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide is C=C(/N=C(\N=C(/C)c1cccc2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c12)c1cccc2sc3ccccc3c12)c1ccccc1.
What is the InChIKey of N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide?
The InChIKey is DFHKXQRQIMPDHY-ULTIDJCNSA-N. The full InChI is InChI=1S/C53H35N3OS/c1-33(35-15-5-3-6-16-35)54-53(42-22-14-26-50-52(42)41-20-10-12-25-49(41)58-50)55-34(2)39-21-13-24-48-51(39)44-32-37(28-30-47(44)57-48)36-27-29-46-43(31-36)40-19-9-11-23-45(40)56(46)38-17-7-4-8-18-38/h3-32H,1H2,2H3/b54-53-,55-34+.
What are the key properties of N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide?
N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide has a molecular weight of 761.95 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide is sourced from PubChem (CID 118507972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).