N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide

C52H39N3O — CID 135245364

IUPACN-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide
SMILESC=CC(=C\C=C/C)/C(N)=N/C(=N\Cc1c(-c2ccc(-c3cc4c5ccccc5oc4c4ccccc34)cc2)c2ccccc2c2ccccc12)c1ccccc1
InChIInChI=1S/C52H39N3O/c1-3-5-17-34(4-2)51(53)55-52(37-18-7-6-8-19-37)54-33-47-40-22-10-9-20-38(40)39-21-11-13-25-43(39)49(47)36-30-28-35(29-31-36)45-32-46-42-24-15-16-27-48(42)56-50(46)44-26-14-12-23-41(44)45/h3-32H,2,33H2,1H3,(H2,53,54,55)/b5-3-,34-17+
InChIKeyLTSQUANHPPOGPT-OYTGTYONSA-N
MW721.90 g/mol
LogP13.37
Rot. Bonds8

About N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide

N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide (PubChem CID 135245364) has the molecular formula C52H39N3O and a molecular weight of 721.90 g/mol. Its IUPAC name is N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide
PubChem CID135245364
Molecular FormulaC52H39N3O
Molecular Weight721.90 g/mol
Exact Mass721.31
IUPAC NameN-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide
SMILESC=CC(=C\C=C/C)/C(N)=N/C(=N\Cc1c(-c2ccc(-c3cc4c5ccccc5oc4c4ccccc34)cc2)c2ccccc2c2ccccc12)c1ccccc1
InChIInChI=1S/C52H39N3O/c1-3-5-17-34(4-2)51(53)55-52(37-18-7-6-8-19-37)54-33-47-40-22-10-9-20-38(40)39-21-11-13-25-43(39)49(47)36-30-28-35(29-31-36)45-32-46-42-24-15-16-27-48(42)56-50(46)44-26-14-12-23-41(44)45/h3-32H,2,33H2,1H3,(H2,53,54,55)/b5-3-,34-17+
InChIKeyLTSQUANHPPOGPT-OYTGTYONSA-N
XLogP13.37
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[amino(phenyl)methylidene]-10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthrene-9-carboximidamide
CID 137302881
N'-[N-[[3-(4-naphtho[2,3-b][1]benzofuran-6-ylphenyl)naphthalen-2-yl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 135247152
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N-[(2E)-1-amino-2-ethenylpenta-2,4-dienylidene]-N'-methylbenzenecarboximidamide
CID 142597638
5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 134487627
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
5-[4-(4-methylphenyl)phenyl]naphtho[1,2-b][1]benzofuran
CID 118887094
N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide
CID 146542421
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
16-[3-(10-phenylanthracen-9-yl)phenyl]-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185277
12-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 163540975
2-[2-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 129101219

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide?
The IUPAC name of N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide (CID 135245364) is N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide?
The canonical SMILES for N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide is C=CC(=C\C=C/C)/C(N)=N/C(=N\Cc1c(-c2ccc(-c3cc4c5ccccc5oc4c4ccccc34)cc2)c2ccccc2c2ccccc12)c1ccccc1.
What is the InChIKey of N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide?
The InChIKey is LTSQUANHPPOGPT-OYTGTYONSA-N. The full InChI is InChI=1S/C52H39N3O/c1-3-5-17-34(4-2)51(53)55-52(37-18-7-6-8-19-37)54-33-47-40-22-10-9-20-38(40)39-21-11-13-25-43(39)49(47)36-30-28-35(29-31-36)45-32-46-42-24-15-16-27-48(42)56-50(46)44-26-14-12-23-41(44)45/h3-32H,2,33H2,1H3,(H2,53,54,55)/b5-3-,34-17+.
What are the key properties of N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide?
N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide has a molecular weight of 721.90 g/mol, XLogP of 13.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-amino-2-ethenylhexa-2,4-dienylidene]-N'-[[10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthren-9-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 135245364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).