N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene

C66H58N4 — CID 142481439

IUPACN-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene
SMILESC=NCc1ccccc1.Cc1ccccc1.[H]/N=C\c1cccc2c1C1=C(CCC(c3cccc(Nc4ccccc4C(=C)/C=C\C=C/C)c3)=C1)C21c2ccccc2N(c2ccccc2)c2ccccc21
InChIInChI=1S/C51H41N3.C8H9N.C7H8/c1-3-4-6-17-35(2)41-23-9-12-27-47(41)53-39-20-15-18-36(32-39)37-30-31-43-42(33-37)50-38(34-52)19-16-26-46(50)51(43)44-24-10-13-28-48(44)54(40-21-7-5-8-22-40)49-29-14-11-25-45(49)51;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h3-29,32-34,52-53H,2,30-31H2,1H3;2-6H,1,7H2;2-6H,1H3/b4-3-,17-6-,52-34-;;
InChIKeyVXUFOTIMUPJXJU-DZMNQRITSA-N
MW907.22 g/mol
LogP17.22
Rot. Bonds10

About N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene

N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene (PubChem CID 142481439) has the molecular formula C66H58N4 and a molecular weight of 907.22 g/mol. Its IUPAC name is N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene.

Molecular Properties

Compound NameN-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene
PubChem CID142481439
Molecular FormulaC66H58N4
Molecular Weight907.22 g/mol
Exact Mass906.47
IUPAC NameN-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene
SMILESC=NCc1ccccc1.Cc1ccccc1.[H]/N=C\c1cccc2c1C1=C(CCC(c3cccc(Nc4ccccc4C(=C)/C=C\C=C/C)c3)=C1)C21c2ccccc2N(c2ccccc2)c2ccccc21
InChIInChI=1S/C51H41N3.C8H9N.C7H8/c1-3-4-6-17-35(2)41-23-9-12-27-47(41)53-39-20-15-18-36(32-39)37-30-31-43-42(33-37)50-38(34-52)19-16-26-46(50)51(43)44-24-10-13-28-48(44)54(40-21-7-5-8-22-40)49-29-14-11-25-45(49)51;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h3-29,32-34,52-53H,2,30-31H2,1H3;2-6H,1,7H2;2-6H,1H3/b4-3-,17-6-,52-34-;;
InChIKeyVXUFOTIMUPJXJU-DZMNQRITSA-N
XLogP17.22
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.22
LogP ≤ 517.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-imino-1-phenyl-3-[10'-phenyl-6-(9-phenylcarbazol-4-yl)spiro[7,8-dihydrofluorene-9,9'-acridine]-4-yl]prop-1-en-1-amine;toluene
CID 142481793
2-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-N-(3-phenylphenyl)-4-[9-(3-phenylphenyl)carbazol-3-yl]aniline
CID 121343578
N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene
CID 145447897
[6'-[2-(2-methylsulfanylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene]-4'-yl]methanimine
CID 142481859
3'-[3-(4-methylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene];toluene
CID 145334426
N-[4-[2'-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7'-phenylspiro[acridine-9,9'-fluorene]-10-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 143268704
N-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-[3-(3-phenylphenyl)phenyl]carbazol-4-amine
CID 154972655
(Z)-3-imino-1-(4-phenylphenyl)-3-[3-[3-(10-phenylspiro[acridine-9,9'-fluorene]-3'-yl)phenyl]phenyl]prop-1-en-1-amine;toluene
CID 145334582
1-[8-[1-[4-cyclohexa-1,5-dien-1-yl-1,4-diphenyl-2-[(Z)-prop-1-enyl]quinolin-3-yl]ethenyl]-10-spiro[benzo[g]fluorene-7,9'-fluorene]-8-ylanthracen-1-yl]-9,9,10-triphenylacridine
CID 155333454
[(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine
CID 142481612
N-benzylmethanimine;3-N'-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]-1-benzothiophen-3-yl]-9,9-dimethyl-5-N'-methylidenespiro[anthracene-10,9'-fluorene]-3',5'-dicarboximidamide;toluene
CID 142480269
10-phenyl-N-[2-(2-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-2'-amine
CID 155296991

Frequently Asked Questions

What is the IUPAC name of N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene?
The IUPAC name of N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene (CID 142481439) is N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene.
What is the SMILES notation for N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene?
The canonical SMILES for N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene is C=NCc1ccccc1.Cc1ccccc1.[H]/N=C\c1cccc2c1C1=C(CCC(c3cccc(Nc4ccccc4C(=C)/C=C\C=C/C)c3)=C1)C21c2ccccc2N(c2ccccc2)c2ccccc21.
What is the InChIKey of N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene?
The InChIKey is VXUFOTIMUPJXJU-DZMNQRITSA-N. The full InChI is InChI=1S/C51H41N3.C8H9N.C7H8/c1-3-4-6-17-35(2)41-23-9-12-27-47(41)53-39-20-15-18-36(32-39)37-30-31-43-42(33-37)50-38(34-52)19-16-26-46(50)51(43)44-24-10-13-28-48(44)54(40-21-7-5-8-22-40)49-29-14-11-25-45(49)51;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h3-29,32-34,52-53H,2,30-31H2,1H3;2-6H,1,7H2;2-6H,1H3/b4-3-,17-6-,52-34-;;.
What are the key properties of N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene?
N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene has a molecular weight of 907.22 g/mol, XLogP of 17.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylmethanimine;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-[3-(5-methanimidoyl-10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-3-yl)phenyl]aniline;toluene is sourced from PubChem (CID 142481439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).