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

C45H30N4O — CID 178110430

IUPACN'-[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
SMILESN/C(=N\C(=N/Cc1ccc2c(c1)oc1ccc(-n3c4cccc5c6ccccc6c6cccc3c6c54)cc12)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H30N4O/c46-44(29-11-3-1-4-12-29)48-45(30-13-5-2-6-14-30)47-27-28-21-23-34-37-26-31(22-24-40(37)50-41(34)25-28)49-38-19-9-17-35-32-15-7-8-16-33(32)36-18-10-20-39(49)43(36)42(35)38/h1-26H,27H2,(H2,46,47,48)
InChIKeyLWMISDBYDSGFFQ-UHFFFAOYSA-N
MW642.76 g/mol
LogP10.78
Rot. Bonds5

About 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

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 (PubChem CID 178110430) has the molecular formula C45H30N4O and a molecular weight of 642.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID178110430
Molecular FormulaC45H30N4O
Molecular Weight642.76 g/mol
Exact Mass642.24
IUPAC NameN'-[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
SMILESN/C(=N\C(=N/Cc1ccc2c(c1)oc1ccc(-n3c4cccc5c6ccccc6c6cccc3c6c54)cc12)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H30N4O/c46-44(29-11-3-1-4-12-29)48-45(30-13-5-2-6-14-30)47-27-28-21-23-34-37-26-31(22-24-40(37)50-41(34)25-28)49-38-19-9-17-35-32-15-7-8-16-33(32)36-18-10-20-39(49)43(36)42(35)38/h1-26H,27H2,(H2,46,47,48)
InChIKeyLWMISDBYDSGFFQ-UHFFFAOYSA-N
XLogP10.78
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 510.78
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[amino(phenyl)methylidene]-N'-benzyl-3-(2-dibenzofuran-2-ylcarbazol-9-yl)benzenecarboximidamide
CID 170136276
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
N-[amino(phenyl)methylidene]-4-([1]benzofuro[2,3-a]carbazol-12-yl)-N'-benzylbenzenecarboximidamide
CID 156624021
19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917131
N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 176798493
N'-[N-[[3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 170136856
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzofuran-3-carboximidamide
CID 155002394
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-[7-(4-phenylcarbazol-9-yl)dibenzofuran-1-yl]benzenecarboximidamide
CID 166988287
N-[amino(phenyl)methylidene]-N'-benzyl-4-(3-dibenzofuran-3-ylcarbazol-9-yl)-3-phenylbenzenecarboximidamide
CID 170137005
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
N'-(N-benzyl-C-phenylcarbonimidoyl)-4-(11-hydroxy-10,12-diphenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide
CID 145268808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N/C(=N\C(=N/Cc1ccc2c(c1)oc1ccc(-n3c4cccc5c6ccccc6c6cccc3c6c54)cc12)c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LWMISDBYDSGFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O/c46-44(29-11-3-1-4-12-29)48-45(30-13-5-2-6-14-30)47-27-28-21-23-34-37-26-31(22-24-40(37)50-41(34)25-28)49-38-19-9-17-35-32-15-7-8-16-33(32)36-18-10-20-39(49)43(36)42(35)38/h1-26H,27H2,(H2,46,47,48).
What are the key properties of 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?
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 has a molecular weight of 642.76 g/mol, XLogP of 10.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178110430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).