N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide

C45H32N4O — CID 170135042

IUPACN-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1)c1cccc(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C45H32N4O/c46-44(32-16-5-2-6-17-32)48-45(34-19-12-18-33(28-34)31-14-3-1-4-15-31)47-29-30-13-11-20-35(27-30)49-40-23-9-7-21-36(40)38-25-26-39-37-22-8-10-24-41(37)50-43(39)42(38)49/h1-28H,29H2,(H2,46,47,48)
InChIKeyFGILAQBPQNBDTA-UHFFFAOYSA-N
MW644.78 g/mol
LogP10.70
Rot. Bonds6

About N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide

N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide (PubChem CID 170135042) has the molecular formula C45H32N4O and a molecular weight of 644.78 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide
PubChem CID170135042
Molecular FormulaC45H32N4O
Molecular Weight644.78 g/mol
Exact Mass644.26
IUPAC NameN-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1)c1cccc(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C45H32N4O/c46-44(32-16-5-2-6-17-32)48-45(34-19-12-18-33(28-34)31-14-3-1-4-15-31)47-29-30-13-11-20-35(27-30)49-40-23-9-7-21-36(40)38-25-26-39-37-22-8-10-24-41(37)50-43(39)42(38)49/h1-28H,29H2,(H2,46,47,48)
InChIKeyFGILAQBPQNBDTA-UHFFFAOYSA-N
XLogP10.70
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
N-[amino(phenyl)methylidene]-4-([1]benzofuro[2,3-a]carbazol-12-yl)-N'-benzylbenzenecarboximidamide
CID 156624021
N-[amino(phenyl)methylidene]-N'-benzyl-3-(2-dibenzofuran-2-ylcarbazol-9-yl)benzenecarboximidamide
CID 170136276
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N'-[N-[[4-[3-(1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaen-4-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 144906675
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
N-[amino(phenyl)methylidene]-N'-benzyl-4-(3-dibenzofuran-3-ylcarbazol-9-yl)-3-phenylbenzenecarboximidamide
CID 170137005
12-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163763332
12-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 122548581
N'-[N-[[3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 170136856
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
N-[amino(phenyl)methylidene]-N'-[[2-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide
CID 170131255

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide (CID 170135042) is N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide is N/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1)c1cccc(-c2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide?
The InChIKey is FGILAQBPQNBDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O/c46-44(32-16-5-2-6-17-32)48-45(34-19-12-18-33(28-34)31-14-3-1-4-15-31)47-29-30-13-11-20-35(27-30)49-40-23-9-7-21-36(40)38-25-26-39-37-22-8-10-24-41(37)50-43(39)42(38)49/h1-28H,29H2,(H2,46,47,48).
What are the key properties of N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide?
N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide has a molecular weight of 644.78 g/mol, XLogP of 10.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide is sourced from PubChem (CID 170135042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).