N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide

C53H38N2OS — CID 145447509

IUPACN'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide
SMILESC1=CCC=C(c2cccc(-c3ccccc3)c2)C(c2ccc3sc4cccc(/C=N\C(=N\CCc5ccccc5)c5ccc6c(c5)oc5ccccc56)c4c3c2)=C1
InChIInChI=1S/C53H38N2OS/c1-4-14-36(15-5-1)30-31-54-53(41-26-28-46-45-23-10-11-24-48(45)56-49(46)34-41)55-35-42-20-13-25-51-52(42)47-33-40(27-29-50(47)57-51)44-22-9-3-8-21-43(44)39-19-12-18-38(32-39)37-16-6-2-7-17-37/h1-7,9-29,32-35H,8,30-31H2/b54-53+,55-35-
InChIKeyIEIKRLIRPLUMAN-IHGNXBHBSA-N
MW750.97 g/mol
LogP14.16
Rot. Bonds8

About N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide

N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide (PubChem CID 145447509) has the molecular formula C53H38N2OS and a molecular weight of 750.97 g/mol. Its IUPAC name is N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide
PubChem CID145447509
Molecular FormulaC53H38N2OS
Molecular Weight750.97 g/mol
Exact Mass750.27
IUPAC NameN'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide
SMILESC1=CCC=C(c2cccc(-c3ccccc3)c2)C(c2ccc3sc4cccc(/C=N\C(=N\CCc5ccccc5)c5ccc6c(c5)oc5ccccc56)c4c3c2)=C1
InChIInChI=1S/C53H38N2OS/c1-4-14-36(15-5-1)30-31-54-53(41-26-28-46-45-23-10-11-24-48(45)56-49(46)34-41)55-35-42-20-13-25-51-52(42)47-33-40(27-29-50(47)57-51)44-22-9-3-8-21-43(44)39-19-12-18-38(32-39)37-16-6-2-7-17-37/h1-7,9-29,32-35H,8,30-31H2/b54-53+,55-35-
InChIKeyIEIKRLIRPLUMAN-IHGNXBHBSA-N
XLogP14.16
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.97
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-dibenzofuran-3-ylethylidene)-N'-(1-phenylethenyl)-8-(3-phenylphenyl)dibenzothiophene-1-carboximidamide
CID 163590140
N-[(3-dibenzothiophen-3-ylphenyl)methyl]-1-[8-(3-phenylphenyl)dibenzothiophen-1-yl]methanimine
CID 145447357
N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide
CID 145447260
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
CID 176853606
2-(4-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850276
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129085217
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline
CID 90076355
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-1-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163547459

Frequently Asked Questions

What is the IUPAC name of N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide?
The IUPAC name of N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide (CID 145447509) is N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide.
What is the SMILES notation for N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide?
The canonical SMILES for N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide is C1=CCC=C(c2cccc(-c3ccccc3)c2)C(c2ccc3sc4cccc(/C=N\C(=N\CCc5ccccc5)c5ccc6c(c5)oc5ccccc56)c4c3c2)=C1.
What is the InChIKey of N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide?
The InChIKey is IEIKRLIRPLUMAN-IHGNXBHBSA-N. The full InChI is InChI=1S/C53H38N2OS/c1-4-14-36(15-5-1)30-31-54-53(41-26-28-46-45-23-10-11-24-48(45)56-49(46)34-41)55-35-42-20-13-25-51-52(42)47-33-40(27-29-50(47)57-51)44-22-9-3-8-21-43(44)39-19-12-18-38(32-39)37-16-6-2-7-17-37/h1-7,9-29,32-35H,8,30-31H2/b54-53+,55-35-.
What are the key properties of N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide?
N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide has a molecular weight of 750.97 g/mol, XLogP of 14.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-phenylethyl)-N-[[8-[7-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-yl]dibenzothiophen-1-yl]methylidene]dibenzofuran-3-carboximidamide is sourced from PubChem (CID 145447509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).