N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide

C46H33N5O — CID 121344191

IUPACN-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide
SMILESN#Cc1ccc2c(c1)c1ccc(-c3cccc4c3oc3ccccc34)cc1n2-c1ccc(/C(=N\Cc2ccccc2)NC(N)c2ccccc2)cc1
InChIInChI=1S/C46H33N5O/c47-28-31-18-25-41-40(26-31)37-24-21-34(36-15-9-16-39-38-14-7-8-17-43(38)52-44(36)39)27-42(37)51(41)35-22-19-33(20-23-35)46(49-29-30-10-3-1-4-11-30)50-45(48)32-12-5-2-6-13-32/h1-27,45H,29,48H2,(H,49,50)
InChIKeyQCDAOZSGPWJXTJ-UHFFFAOYSA-N
MW671.80 g/mol
LogP10.42
Rot. Bonds7

About N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide

N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide (PubChem CID 121344191) has the molecular formula C46H33N5O and a molecular weight of 671.80 g/mol. Its IUPAC name is N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide
PubChem CID121344191
Molecular FormulaC46H33N5O
Molecular Weight671.80 g/mol
Exact Mass671.27
IUPAC NameN-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide
SMILESN#Cc1ccc2c(c1)c1ccc(-c3cccc4c3oc3ccccc34)cc1n2-c1ccc(/C(=N\Cc2ccccc2)NC(N)c2ccccc2)cc1
InChIInChI=1S/C46H33N5O/c47-28-31-18-25-41-40(26-31)37-24-21-34(36-15-9-16-39-38-14-7-8-17-43(38)52-44(36)39)27-42(37)51(41)35-22-19-33(20-23-35)46(49-29-30-10-3-1-4-11-30)50-45(48)32-12-5-2-6-13-32/h1-27,45H,29,48H2,(H,49,50)
InChIKeyQCDAOZSGPWJXTJ-UHFFFAOYSA-N
XLogP10.42
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-dibenzofuran-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580279
7-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580289
3-[3-[4-(7-dibenzofuran-4-yl-9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile
CID 129087220
3-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 126580295
3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
CID 145085605
2,7-di(dibenzofuran-4-yl)-9-(4-phenylphenyl)carbazole
CID 139496633
9-[5-(3-dibenzofuran-4-ylcarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 139303936
N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide
CID 118656973
3-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile;2-dibenzofuran-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 160766797
9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile
CID 121443230
3-[2-dibenzofuran-4-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile;3-[3-[3-(6-dibenzofuran-4-yl-9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile;3-[2-dibenzothiophen-4-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile;3-[3-dibenzothiophen-4-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile;methane
CID 164981642
9-(6-cyano-8-dibenzofuran-4-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 149026913

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide (CID 121344191) is N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide is N#Cc1ccc2c(c1)c1ccc(-c3cccc4c3oc3ccccc34)cc1n2-c1ccc(/C(=N\Cc2ccccc2)NC(N)c2ccccc2)cc1.
What is the InChIKey of N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide?
The InChIKey is QCDAOZSGPWJXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5O/c47-28-31-18-25-41-40(26-31)37-24-21-34(36-15-9-16-39-38-14-7-8-17-43(38)52-44(36)39)27-42(37)51(41)35-22-19-33(20-23-35)46(49-29-30-10-3-1-4-11-30)50-45(48)32-12-5-2-6-13-32/h1-27,45H,29,48H2,(H,49,50).
What are the key properties of N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide?
N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide has a molecular weight of 671.80 g/mol, XLogP of 10.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methyl]-N'-benzyl-4-(6-cyano-2-dibenzofuran-4-ylcarbazol-9-yl)benzenecarboximidamide is sourced from PubChem (CID 121344191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).