N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

C39H28N4O — CID 170135017

IUPACN'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H28N4O/c40-38(27-13-3-1-4-14-27)42-39(28-15-5-2-6-16-28)41-25-26-12-11-17-29(24-26)43-34-20-9-7-18-30(34)32-22-23-33-31-19-8-10-21-35(31)44-37(33)36(32)43/h1-24H,25H2,(H2,40,41,42)
InChIKeyAOOJPRMJSWPZNZ-UHFFFAOYSA-N
MW568.68 g/mol
LogP9.04
Rot. Bonds5

About N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 170135017) has the molecular formula C39H28N4O and a molecular weight of 568.68 g/mol. Its IUPAC name is N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
PubChem CID170135017
Molecular FormulaC39H28N4O
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC NameN'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H28N4O/c40-38(27-13-3-1-4-14-27)42-39(28-15-5-2-6-16-28)41-25-26-12-11-17-29(24-26)43-34-20-9-7-18-30(34)32-22-23-33-31-19-8-10-21-35(31)44-37(33)36(32)43/h1-24H,25H2,(H2,40,41,42)
InChIKeyAOOJPRMJSWPZNZ-UHFFFAOYSA-N
XLogP9.04
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 59.04
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-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide
CID 170135042
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'-[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
N'-[N-[[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-3-yl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 178110430
N'-[N-[[3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 170136856
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N-[amino(phenyl)methylidene]-N'-[[2-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide
CID 170131255
12-dibenzofuran-4-yl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121369237
12-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 122548581
N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide
CID 144645140
N-[amino(phenyl)methylidene]-N'-benzyl-4-(3-dibenzofuran-3-ylcarbazol-9-yl)-3-phenylbenzenecarboximidamide
CID 170137005

Frequently Asked Questions

What is the IUPAC name of N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The IUPAC name of N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 170135017) is N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The canonical SMILES for N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is N/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The InChIKey is AOOJPRMJSWPZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4O/c40-38(27-13-3-1-4-14-27)42-39(28-15-5-2-6-16-28)41-25-26-12-11-17-29(24-26)43-34-20-9-7-18-30(34)32-22-23-33-31-19-8-10-21-35(31)44-37(33)36(32)43/h1-24H,25H2,(H2,40,41,42).
What are the key properties of N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 568.68 g/mol, XLogP of 9.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 170135017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).