N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide

C56H38N4 — CID 145452787

IUPACN'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c4)c23)c1)c1ccccc1
InChIInChI=1S/C56H38N4/c57-55(38-15-5-2-6-16-38)59-56(58)42-18-11-17-39(33-42)40-27-32-50-51(34-40)46-20-8-7-19-45(46)49-23-12-22-44(54(49)50)41-28-31-48-47-21-9-10-24-52(47)60(53(48)35-41)43-29-25-37(26-30-43)36-13-3-1-4-14-36/h1-35H,(H3,57,58,59)
InChIKeyXLGRFARNSVXHDP-UHFFFAOYSA-N
MW766.95 g/mol
LogP13.98
Rot. Bonds6

About N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide

N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide (PubChem CID 145452787) has the molecular formula C56H38N4 and a molecular weight of 766.95 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
PubChem CID145452787
Molecular FormulaC56H38N4
Molecular Weight766.95 g/mol
Exact Mass766.31
IUPAC NameN'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c4)c23)c1)c1ccccc1
InChIInChI=1S/C56H38N4/c57-55(38-15-5-2-6-16-38)59-56(58)42-18-11-17-39(33-42)40-27-32-50-51(34-40)46-20-8-7-19-45(46)49-23-12-22-44(54(49)50)41-28-31-48-47-21-9-10-24-52(47)60(53(48)35-41)43-29-25-37(26-30-43)36-13-3-1-4-14-36/h1-35H,(H3,57,58,59)
InChIKeyXLGRFARNSVXHDP-UHFFFAOYSA-N
XLogP13.98
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 513.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 139366734
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 139366556
N'-(benzenecarboximidoyl)benzenecarboximidamide;3-(9-methyldibenzofuran-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451988
2-(9-phenylcarbazol-3-yl)-6-[21-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-9-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-9-(4-triphenylen-2-ylphenyl)carbazole
CID 163802798
3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 139366763
2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138599750
9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 139366558
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
N'-[(Z)-1-[3-(4-carbazol-9-ylphenyl)phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide
CID 143099604
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138599849
3-[5-(2,6-diphenylpyrimidin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138600375

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide (CID 145452787) is N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide is [H]/N=C(/N=C(\N)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c4)c23)c1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide?
The InChIKey is XLGRFARNSVXHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4/c57-55(38-15-5-2-6-16-38)59-56(58)42-18-11-17-39(33-42)40-27-32-50-51(34-40)46-20-8-7-19-45(46)49-23-12-22-44(54(49)50)41-28-31-48-47-21-9-10-24-52(47)60(53(48)35-41)43-29-25-37(26-30-43)36-13-3-1-4-14-36/h1-35H,(H3,57,58,59).
What are the key properties of N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide?
N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide has a molecular weight of 766.95 g/mol, XLogP of 13.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide is sourced from PubChem (CID 145452787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).