4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide

C46H34N4S — CID 170137481

IUPAC4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
SMILESC=N/C(=N\C(=N/C=C\C=C/C=C/C)c1ccc(-n2c3ccccc3c3cccc(-c4cccc5c4sc4ccccc45)c32)cc1)c1ccccc1
InChIInChI=1S/C46H34N4S/c1-3-4-5-6-14-31-48-46(49-45(47-2)32-17-8-7-9-18-32)33-27-29-34(30-28-33)50-41-25-12-10-19-35(41)37-21-15-22-38(43(37)50)40-24-16-23-39-36-20-11-13-26-42(36)51-44(39)40/h3-31H,2H2,1H3/b4-3+,6-5-,31-14-,48-46-,49-45-
InChIKeyOOWFDMBTZNYPOP-RGSVUPMYSA-N
MW674.87 g/mol
LogP12.36
Rot. Bonds7

About 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide

4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide (PubChem CID 170137481) has the molecular formula C46H34N4S and a molecular weight of 674.87 g/mol. Its IUPAC name is 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide.

Molecular Properties

Compound Name4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
PubChem CID170137481
Molecular FormulaC46H34N4S
Molecular Weight674.87 g/mol
Exact Mass674.25
IUPAC Name4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
SMILESC=N/C(=N\C(=N/C=C\C=C/C=C/C)c1ccc(-n2c3ccccc3c3cccc(-c4cccc5c4sc4ccccc45)c32)cc1)c1ccccc1
InChIInChI=1S/C46H34N4S/c1-3-4-5-6-14-31-48-46(49-45(47-2)32-17-8-7-9-18-32)33-27-29-34(30-28-33)50-41-25-12-10-19-35(41)37-21-15-22-38(43(37)50)40-24-16-23-39-36-20-11-13-26-42(36)51-44(39)40/h3-31H,2H2,1H3/b4-3+,6-5-,31-14-,48-46-,49-45-
InChIKeyOOWFDMBTZNYPOP-RGSVUPMYSA-N
XLogP12.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 512.36
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-dibenzothiophen-4-yl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121323828
1-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-9-(4-phenylphenyl)carbazole
CID 139496848
9-[4-carbazol-9-yl-6-(1-dibenzothiophen-4-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 163980013
N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592804
4-[2-(2-methylphenyl)phenyl]dibenzothiophene;4-(3-methyl-2-phenylphenyl)dibenzothiophene;1-[2-(2-methylphenyl)phenyl]-9-phenylcarbazole;1-(3-methyl-2-phenylphenyl)-9-phenylcarbazole
CID 162176901
N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592839
12-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 118888288
2-(9-dibenzofuran-2-ylcarbazol-1-yl)-3-dibenzothiophen-4-yl-9-phenylcarbazole
CID 90348701
12-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 163934459
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053
1-dibenzothiophen-4-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 164950880

Frequently Asked Questions

What is the IUPAC name of 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide?
The IUPAC name of 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide (CID 170137481) is 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide.
What is the SMILES notation for 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide?
The canonical SMILES for 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide is C=N/C(=N\C(=N/C=C\C=C/C=C/C)c1ccc(-n2c3ccccc3c3cccc(-c4cccc5c4sc4ccccc45)c32)cc1)c1ccccc1.
What is the InChIKey of 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide?
The InChIKey is OOWFDMBTZNYPOP-RGSVUPMYSA-N. The full InChI is InChI=1S/C46H34N4S/c1-3-4-5-6-14-31-48-46(49-45(47-2)32-17-8-7-9-18-32)33-27-29-34(30-28-33)50-41-25-12-10-19-35(41)37-21-15-22-38(43(37)50)40-24-16-23-39-36-20-11-13-26-42(36)51-44(39)40/h3-31H,2H2,1H3/b4-3+,6-5-,31-14-,48-46-,49-45-.
What are the key properties of 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide?
4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide has a molecular weight of 674.87 g/mol, XLogP of 12.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-dibenzothiophen-4-ylcarbazol-9-yl)-N'-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide is sourced from PubChem (CID 170137481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).