N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide

C59H44N2 — CID 146494860

IUPACN-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide
SMILESC/C=C(/N=C(/N=C/c1ccccc1)c1cccc(-c2cccc3c2-c2ccccc2C32c3ccccc3C(C)(C)c3ccccc32)c1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C59H44N2/c1-4-55(43-34-35-46-42(36-43)33-32-40-20-8-9-23-45(40)46)61-57(60-38-39-18-6-5-7-19-39)44-22-16-21-41(37-44)47-25-17-31-54-56(47)48-24-10-11-26-49(48)59(54)52-29-14-12-27-50(52)58(2,3)51-28-13-15-30-53(51)59/h4-38H,1-3H3/b55-4+,60-38+,61-57+
InChIKeyQOWHJFNDRWVVST-AMSUUGCISA-N
MW781.02 g/mol
LogP14.59
Rot. Bonds5

About N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide

N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide (PubChem CID 146494860) has the molecular formula C59H44N2 and a molecular weight of 781.02 g/mol. Its IUPAC name is N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide
PubChem CID146494860
Molecular FormulaC59H44N2
Molecular Weight781.02 g/mol
Exact Mass780.35
IUPAC NameN-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide
SMILESC/C=C(/N=C(/N=C/c1ccccc1)c1cccc(-c2cccc3c2-c2ccccc2C32c3ccccc3C(C)(C)c3ccccc32)c1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C59H44N2/c1-4-55(43-34-35-46-42(36-43)33-32-40-20-8-9-23-45(40)46)61-57(60-38-39-18-6-5-7-19-39)44-22-16-21-41(37-44)47-25-17-31-54-56(47)48-24-10-11-26-49(48)59(54)52-29-14-12-27-50(52)58(2,3)51-28-13-15-30-53(51)59/h4-38H,1-3H3/b55-4+,60-38+,61-57+
InChIKeyQOWHJFNDRWVVST-AMSUUGCISA-N
XLogP14.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554
2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153293234
N-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-[3-(9,9-dimethylfluoren-4-yl)phenyl]prop-1-enyl]-1-phenylmethanimine
CID 174308121
N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide
CID 163720978
N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide
CID 174310490
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153302560
2-[3-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 153302528
4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
CID 126537139
2-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine
CID 162196091
9-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 142504785
2-naphthalen-1-yl-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648556
4'-[3-[3-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-5-phenylphenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 177115855

Frequently Asked Questions

What is the IUPAC name of N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide?
The IUPAC name of N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide (CID 146494860) is N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide?
The canonical SMILES for N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide is C/C=C(/N=C(/N=C/c1ccccc1)c1cccc(-c2cccc3c2-c2ccccc2C32c3ccccc3C(C)(C)c3ccccc32)c1)c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide?
The InChIKey is QOWHJFNDRWVVST-AMSUUGCISA-N. The full InChI is InChI=1S/C59H44N2/c1-4-55(43-34-35-46-42(36-43)33-32-40-20-8-9-23-45(40)46)61-57(60-38-39-18-6-5-7-19-39)44-22-16-21-41(37-44)47-25-17-31-54-56(47)48-24-10-11-26-49(48)59(54)52-29-14-12-27-50(52)58(2,3)51-28-13-15-30-53(51)59/h4-38H,1-3H3/b55-4+,60-38+,61-57+.
What are the key properties of N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide?
N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide has a molecular weight of 781.02 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 146494860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).