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

C67H59N5S — CID 142480269

IUPACN-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
SMILESC=NCc1ccccc1.Cc1ccccc1.[H]/N=C(\N=C)c1cccc2c1-c1cc(/C(N)=N/c3c(Cc4cccc(C5=CC=CCC5)c4)sc4ccccc34)ccc1C21c2ccccc2C(C)(C)c2ccccc21
InChIInChI=1S/C52H42N4S.C8H9N.C7H8/c1-51(2)40-21-8-10-23-42(40)52(43-24-11-9-22-41(43)51)39-28-27-35(31-38(39)47-37(50(54)55-3)20-14-25-44(47)52)49(53)56-48-36-19-7-12-26-45(36)57-46(48)30-32-15-13-18-34(29-32)33-16-5-4-6-17-33;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h4-5,7-16,18-29,31,54H,3,6,17,30H2,1-2H3,(H2,53,56);2-6H,1,7H2;2-6H,1H3/b54-50-;;
InChIKeyWGMKPXFZEAMRCB-WBVXYFJMSA-N
MW966.31 g/mol
LogP16.17
Rot. Bonds8

About 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

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 (PubChem CID 142480269) has the molecular formula C67H59N5S and a molecular weight of 966.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID142480269
Molecular FormulaC67H59N5S
Molecular Weight966.31 g/mol
Exact Mass965.45
IUPAC NameN-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
SMILESC=NCc1ccccc1.Cc1ccccc1.[H]/N=C(\N=C)c1cccc2c1-c1cc(/C(N)=N/c3c(Cc4cccc(C5=CC=CCC5)c4)sc4ccccc34)ccc1C21c2ccccc2C(C)(C)c2ccccc21
InChIInChI=1S/C52H42N4S.C8H9N.C7H8/c1-51(2)40-21-8-10-23-42(40)52(43-24-11-9-22-41(43)51)39-28-27-35(31-38(39)47-37(50(54)55-3)20-14-25-44(47)52)49(53)56-48-36-19-7-12-26-45(36)57-46(48)30-32-15-13-18-34(29-32)33-16-5-4-6-17-33;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h4-5,7-16,18-29,31,54H,3,6,17,30H2,1-2H3,(H2,53,56);2-6H,1,7H2;2-6H,1H3/b54-50-;;
InChIKeyWGMKPXFZEAMRCB-WBVXYFJMSA-N
XLogP16.17
TPSA86.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.31
LogP ≤ 516.17
H-Bond Donors ≤ 52
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

2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
CID 142519479
N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide
CID 170065907
2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine
CID 155475702
2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 142381902
3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole
CID 144578826
1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine
CID 142480326
4-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]phenyl]-8,8-dimethylindeno[1,2-a]oxanthrene
CID 142560922
benzenecarboximidamide;8-[7'-(3-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene;phenylmethanamine
CID 164569188
(1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine
CID 142480492
N-[amino(phenyl)methylidene]-9,9-dimethylfluorene-2-carboximidamide;1-(3-methylphenyl)-8-phenanthren-3-yldibenzofuran
CID 145447143
[6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine
CID 142480316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=NCc1ccccc1.Cc1ccccc1.[H]/N=C(\N=C)c1cccc2c1-c1cc(/C(N)=N/c3c(Cc4cccc(C5=CC=CCC5)c4)sc4ccccc34)ccc1C21c2ccccc2C(C)(C)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is WGMKPXFZEAMRCB-WBVXYFJMSA-N. The full InChI is InChI=1S/C52H42N4S.C8H9N.C7H8/c1-51(2)40-21-8-10-23-42(40)52(43-24-11-9-22-41(43)51)39-28-27-35(31-38(39)47-37(50(54)55-3)20-14-25-44(47)52)49(53)56-48-36-19-7-12-26-45(36)57-46(48)30-32-15-13-18-34(29-32)33-16-5-4-6-17-33;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h4-5,7-16,18-29,31,54H,3,6,17,30H2,1-2H3,(H2,53,56);2-6H,1,7H2;2-6H,1H3/b54-50-;;.
What are the key properties of 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?
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 has a molecular weight of 966.31 g/mol, XLogP of 16.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142480269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).