7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide

C47H36N4O — CID 145309550

IUPAC7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide
SMILESCc1ccc(C2(c3ccccc3)c3ccccc3-c3c2cc(/C(N)=N/C(=N/C(C)c2ccccc2)c2ccccc2)c2c3oc3ccccc32)nc1
InChIInChI=1S/C47H36N4O/c1-30-26-27-41(49-29-30)47(34-20-10-5-11-21-34)38-24-14-12-22-35(38)43-39(47)28-37(42-36-23-13-15-25-40(36)52-44(42)43)45(48)51-46(33-18-8-4-9-19-33)50-31(2)32-16-6-3-7-17-32/h3-29,31H,1-2H3,(H2,48,50,51)
InChIKeyVCOVDICHOHQZOQ-UHFFFAOYSA-N
MW672.83 g/mol
LogP10.57
Rot. Bonds6

About 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide

7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide (PubChem CID 145309550) has the molecular formula C47H36N4O and a molecular weight of 672.83 g/mol. Its IUPAC name is 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide.

Molecular Properties

Compound Name7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide
PubChem CID145309550
Molecular FormulaC47H36N4O
Molecular Weight672.83 g/mol
Exact Mass672.29
IUPAC Name7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide
SMILESCc1ccc(C2(c3ccccc3)c3ccccc3-c3c2cc(/C(N)=N/C(=N/C(C)c2ccccc2)c2ccccc2)c2c3oc3ccccc32)nc1
InChIInChI=1S/C47H36N4O/c1-30-26-27-41(49-29-30)47(34-20-10-5-11-21-34)38-24-14-12-22-35(38)43-39(47)28-37(42-36-23-13-15-25-40(36)52-44(42)43)45(48)51-46(33-18-8-4-9-19-33)50-31(2)32-16-6-3-7-17-32/h3-29,31H,1-2H3,(H2,48,50,51)
InChIKeyVCOVDICHOHQZOQ-UHFFFAOYSA-N
XLogP10.57
TPSA76.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 510.57
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

2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl-1,3,5-triazine
CID 122627070
5-N-(4-methylphenyl)-9-N-(6-methyl-3-pyridinyl)-7,7-diphenyl-5-N,9-N-bis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 156556102
N-(4-tert-butylphenyl)-7,7-bis(4-methylphenyl)-N-(4-trimethylsilylphenyl)fluoreno[4,3-b][1]benzofuran-5-amine
CID 140786782
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157226146
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine
CID 176587134
N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-amine
CID 129130268
12-N-[4-methyl-3-(4-methylphenyl)phenyl]-18-N-[4-methyl-3-(4-methylphenyl)-2-phenylphenyl]-12-N,18-N-bis(4-propan-2-ylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 156556268
N-[7,7-bis(3-fluorophenyl)fluoreno[4,3-b][1]benzofuran-5-yl]-N-(4-tert-butylphenyl)-5-methyl-3-phenylpyridin-2-amine
CID 129130297
CID 163784873
CID 163784873
5',9'-dibromospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 122634674
N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide
CID 155112429
5-methyl-2-(1-methyldibenzofuran-4-yl)pyridine
CID 156686733

Frequently Asked Questions

What is the IUPAC name of 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide?
The IUPAC name of 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide (CID 145309550) is 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide.
What is the SMILES notation for 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide?
The canonical SMILES for 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide is Cc1ccc(C2(c3ccccc3)c3ccccc3-c3c2cc(/C(N)=N/C(=N/C(C)c2ccccc2)c2ccccc2)c2c3oc3ccccc32)nc1.
What is the InChIKey of 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide?
The InChIKey is VCOVDICHOHQZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O/c1-30-26-27-41(49-29-30)47(34-20-10-5-11-21-34)38-24-14-12-22-35(38)43-39(47)28-37(42-36-23-13-15-25-40(36)52-44(42)43)45(48)51-46(33-18-8-4-9-19-33)50-31(2)32-16-6-3-7-17-32/h3-29,31H,1-2H3,(H2,48,50,51).
What are the key properties of 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide?
7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide has a molecular weight of 672.83 g/mol, XLogP of 10.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methyl-2-pyridinyl)-7-phenyl-N'-[C-phenyl-N-(1-phenylethyl)carbonimidoyl]fluoreno[4,3-b][1]benzofuran-5-carboximidamide is sourced from PubChem (CID 145309550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).