N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide

C49H31N7O — CID 163703130

IUPACN'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C\c1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1)c1ccc(-c2ccc(C#N)cc2)cc1)c1ccccc1
InChIInChI=1S/C49H31N7O/c50-30-32-19-22-34(23-20-32)35-24-26-39(27-25-35)46(53-45(51)36-11-4-1-5-12-36)52-31-33-21-28-42-41(29-33)44-40(17-10-18-43(44)57-42)49-55-47(37-13-6-2-7-14-37)54-48(56-49)38-15-8-3-9-16-38/h1-29,31,51H/b51-45+,52-31-,53-46+
InChIKeyKCTMSGOJMBWGLV-RXKLHXDYSA-N
MW733.84 g/mol
LogP11.20
Rot. Bonds7

About N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide

N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide (PubChem CID 163703130) has the molecular formula C49H31N7O and a molecular weight of 733.84 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide
PubChem CID163703130
Molecular FormulaC49H31N7O
Molecular Weight733.84 g/mol
Exact Mass733.26
IUPAC NameN'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C\c1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1)c1ccc(-c2ccc(C#N)cc2)cc1)c1ccccc1
InChIInChI=1S/C49H31N7O/c50-30-32-19-22-34(23-20-32)35-24-26-39(27-25-35)46(53-45(51)36-11-4-1-5-12-36)52-31-33-21-28-42-41(29-33)44-40(17-10-18-43(44)57-42)49-55-47(37-13-6-2-7-14-37)54-48(56-49)38-15-8-3-9-16-38/h1-29,31,51H/b51-45+,52-31-,53-46+
InChIKeyKCTMSGOJMBWGLV-RXKLHXDYSA-N
XLogP11.20
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.84
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
3-[4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 177112707
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
2-phenyl-4-(4-phenylphenyl)-6-[8-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946454
2-(8-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 163972262
2-phenyl-4-(3-phenylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142515459
3-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-N-[(benzylideneamino)-(3-carbazol-9-ylphenyl)methylidene]benzenecarboximidamide;N-[[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-[(3-carbazol-9-ylphenyl)methylideneamino]methylidene]-3-phenylbenzenecarboximidamide;6-[4-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline;6-[4-[4-(3-carbazol-9-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline;6-[3-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline;6-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 163945880
4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774590
2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138672004
2-[8-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[8-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 161271713
2,4-diphenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946169

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide (CID 163703130) is N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide is [H]/N=C(/N=C(/N=C\c1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1)c1ccc(-c2ccc(C#N)cc2)cc1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide?
The InChIKey is KCTMSGOJMBWGLV-RXKLHXDYSA-N. The full InChI is InChI=1S/C49H31N7O/c50-30-32-19-22-34(23-20-32)35-24-26-39(27-25-35)46(53-45(51)36-11-4-1-5-12-36)52-31-33-21-28-42-41(29-33)44-40(17-10-18-43(44)57-42)49-55-47(37-13-6-2-7-14-37)54-48(56-49)38-15-8-3-9-16-38/h1-29,31,51H/b51-45+,52-31-,53-46+.
What are the key properties of N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide?
N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide has a molecular weight of 733.84 g/mol, XLogP of 11.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide is sourced from PubChem (CID 163703130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).