2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide

C49H35N5O — CID 170946791

IUPAC2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide
SMILESN/C(=N\C(=N\Cc1ccc(-c2ccccc2)cc1)c1ccccc1)c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)nc12
InChIInChI=1S/C49H35N5O/c50-47(54-48(39-17-9-3-10-18-39)51-32-33-21-23-36(24-22-33)34-13-5-1-6-14-34)41-29-30-42-43(31-41)55-46-44(52-49(53-45(42)46)40-19-11-4-12-20-40)38-27-25-37(26-28-38)35-15-7-2-8-16-35/h1-31H,32H2,(H2,50,51,54)
InChIKeyKNCNJAGRHHRKRL-UHFFFAOYSA-N
MW709.85 g/mol
LogP11.40
Rot. Bonds8

About 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide

2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide (PubChem CID 170946791) has the molecular formula C49H35N5O and a molecular weight of 709.85 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide
PubChem CID170946791
Molecular FormulaC49H35N5O
Molecular Weight709.85 g/mol
Exact Mass709.28
IUPAC Name2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide
SMILESN/C(=N\C(=N\Cc1ccc(-c2ccccc2)cc1)c1ccccc1)c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)nc12
InChIInChI=1S/C49H35N5O/c50-47(54-48(39-17-9-3-10-18-39)51-32-33-21-23-36(24-22-33)34-13-5-1-6-14-34)41-29-30-42-43(31-41)55-46-44(52-49(53-45(42)46)40-19-11-4-12-20-40)38-27-25-37(26-28-38)35-15-7-2-8-16-35/h1-31H,32H2,(H2,50,51,54)
InChIKeyKNCNJAGRHHRKRL-UHFFFAOYSA-N
XLogP11.40
TPSA89.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.85
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide
CID 163931726
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397380
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 122628602
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
2-phenyl-4-[3-[3-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489509

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide (CID 170946791) is 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide is N/C(=N\C(=N\Cc1ccc(-c2ccccc2)cc1)c1ccccc1)c1ccc2c(c1)oc1c(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)nc12.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide?
The InChIKey is KNCNJAGRHHRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N5O/c50-47(54-48(39-17-9-3-10-18-39)51-32-33-21-23-36(24-22-33)34-13-5-1-6-14-34)41-29-30-42-43(31-41)55-46-44(52-49(53-45(42)46)40-19-11-4-12-20-40)38-27-25-37(26-28-38)35-15-7-2-8-16-35/h1-31H,32H2,(H2,50,51,54).
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide?
2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide has a molecular weight of 709.85 g/mol, XLogP of 11.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide is sourced from PubChem (CID 170946791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).