N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide

C45H30N2OS — CID 145447260

IUPACN-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide
SMILESC=N/C(=N\Cc1cccc2sc3ccc(-c4ccccc4-c4cccc(-c5ccccc5)c4)cc3c12)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C45H30N2OS/c1-46-45(33-21-23-41-38(27-33)37-18-7-8-19-40(37)48-41)47-28-34-15-10-20-43-44(34)39-26-32(22-24-42(39)49-43)36-17-6-5-16-35(36)31-14-9-13-30(25-31)29-11-3-2-4-12-29/h2-27H,1,28H2/b47-45-
InChIKeyOBKRYWKVJYPRHR-FDPJPJEPSA-N
MW646.82 g/mol
LogP12.60
Rot. Bonds6

About N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide

N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide (PubChem CID 145447260) has the molecular formula C45H30N2OS and a molecular weight of 646.82 g/mol. Its IUPAC name is N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide.

Molecular Properties

Compound NameN-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide
PubChem CID145447260
Molecular FormulaC45H30N2OS
Molecular Weight646.82 g/mol
Exact Mass646.21
IUPAC NameN-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide
SMILESC=N/C(=N\Cc1cccc2sc3ccc(-c4ccccc4-c4cccc(-c5ccccc5)c4)cc3c12)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C45H30N2OS/c1-46-45(33-21-23-41-38(27-33)37-18-7-8-19-40(37)48-41)47-28-34-15-10-20-43-44(34)39-26-32(22-24-42(39)49-43)36-17-6-5-16-35(36)31-14-9-13-30(25-31)29-11-3-2-4-12-29/h2-27H,1,28H2/b47-45-
InChIKeyOBKRYWKVJYPRHR-FDPJPJEPSA-N
XLogP12.60
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 512.60
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

2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
1-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzothiophene;2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzothiophene;2-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzothiophene;2-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 165019847
2-dibenzofuran-4-yl-4-phenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198584
2-[7-(2-dibenzothiophen-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 170192387
2-dibenzothiophen-1-yl-4-phenyl-6-[3-[8-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(4-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 161021591
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
3-dibenzofuran-2-yl-9-phenyl-6-[9-phenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazol-3-yl]carbazole;3-dibenzothiophen-2-yl-9-phenyl-6-[9-phenyl-6-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 158998789
N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169
2,4-dinaphthalen-1-yl-6-[8-(5-phenylnaphthalen-2-yl)dibenzofuran-2-yl]-1,3,5-triazine;2-naphthalen-2-yl-4-[9-(3-naphthalen-2-ylphenyl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine;2-naphthalen-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)dibenzofuran-2-yl]-1,3,5-triazine;2-naphthalen-2-yl-4-phenyl-6-[8-(6-phenylnaphthalen-2-yl)dibenzofuran-2-yl]-1,3,5-triazine
CID 164978875

Frequently Asked Questions

What is the IUPAC name of N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide?
The IUPAC name of N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide (CID 145447260) is N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide.
What is the SMILES notation for N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide?
The canonical SMILES for N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide is C=N/C(=N\Cc1cccc2sc3ccc(-c4ccccc4-c4cccc(-c5ccccc5)c4)cc3c12)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide?
The InChIKey is OBKRYWKVJYPRHR-FDPJPJEPSA-N. The full InChI is InChI=1S/C45H30N2OS/c1-46-45(33-21-23-41-38(27-33)37-18-7-8-19-40(37)48-41)47-28-34-15-10-20-43-44(34)39-26-32(22-24-42(39)49-43)36-17-6-5-16-35(36)31-14-9-13-30(25-31)29-11-3-2-4-12-29/h2-27H,1,28H2/b47-45-.
What are the key properties of N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide?
N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide has a molecular weight of 646.82 g/mol, XLogP of 12.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide is sourced from PubChem (CID 145447260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).