N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide

C51H36N4O6S — CID 174281783

IUPACN-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1ccc(-c2cccc3c2sc2ccccc23)cc1-n1c2c(O)cc(O)c(O)c2c2c(O)c(O)cc(O)c21)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C51H36N4O6S/c52-50(30-12-5-2-6-13-30)54-51(31-20-18-29(19-21-31)28-10-3-1-4-11-28)53-27-33-23-22-32(34-15-9-16-36-35-14-7-8-17-42(35)62-49(34)36)24-37(33)55-45-38(56)25-40(58)47(60)43(45)44-46(55)39(57)26-41(59)48(44)61/h1-26,56-61H,27H2,(H2,52,53,54)
InChIKeyHFBQEMIEDJQYBJ-UHFFFAOYSA-N
MW832.94 g/mol
LogP11.07
Rot. Bonds7

About N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide

N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide (PubChem CID 174281783) has the molecular formula C51H36N4O6S and a molecular weight of 832.94 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide
PubChem CID174281783
Molecular FormulaC51H36N4O6S
Molecular Weight832.94 g/mol
Exact Mass832.24
IUPAC NameN-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1ccc(-c2cccc3c2sc2ccccc23)cc1-n1c2c(O)cc(O)c(O)c2c2c(O)c(O)cc(O)c21)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C51H36N4O6S/c52-50(30-12-5-2-6-13-30)54-51(31-20-18-29(19-21-31)28-10-3-1-4-11-28)53-27-33-23-22-32(34-15-9-16-36-35-14-7-8-17-42(35)62-49(34)36)24-37(33)55-45-38(56)25-40(58)47(60)43(45)44-46(55)39(57)26-41(59)48(44)61/h1-26,56-61H,27H2,(H2,52,53,54)
InChIKeyHFBQEMIEDJQYBJ-UHFFFAOYSA-N
XLogP11.07
TPSA177.05 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.94
LogP ≤ 511.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 171771562
N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
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N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592824
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 118346451
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
2-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]dibenzothiophene;4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene;4-[3-[4-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 158944259
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
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3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide (CID 174281783) is N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide is N/C(=N\C(=N/Cc1ccc(-c2cccc3c2sc2ccccc23)cc1-n1c2c(O)cc(O)c(O)c2c2c(O)c(O)cc(O)c21)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide?
The InChIKey is HFBQEMIEDJQYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4O6S/c52-50(30-12-5-2-6-13-30)54-51(31-20-18-29(19-21-31)28-10-3-1-4-11-28)53-27-33-23-22-32(34-15-9-16-36-35-14-7-8-17-42(35)62-49(34)36)24-37(33)55-45-38(56)25-40(58)47(60)43(45)44-46(55)39(57)26-41(59)48(44)61/h1-26,56-61H,27H2,(H2,52,53,54).
What are the key properties of N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide?
N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide has a molecular weight of 832.94 g/mol, XLogP of 11.07, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide is sourced from PubChem (CID 174281783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).