2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile

C43H29N3 — CID 102209369

IUPAC2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C=C(C#N)C#N)ccc2-3)cc1
InChIInChI=1S/C43H29N3/c1-28-11-16-32(17-12-28)46(33-18-13-29(2)14-19-33)34-20-22-38-37-21-15-30(23-31(26-44)27-45)24-41(37)43(42(38)25-34)39-9-5-3-7-35(39)36-8-4-6-10-40(36)43/h3-25H,1-2H3
InChIKeyLDFSZEVRNHAXGO-UHFFFAOYSA-N
MW587.73 g/mol
LogP10.55
Rot. Bonds4

About 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile

2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile (PubChem CID 102209369) has the molecular formula C43H29N3 and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile
PubChem CID102209369
Molecular FormulaC43H29N3
Molecular Weight587.73 g/mol
Exact Mass587.24
IUPAC Name2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C=C(C#N)C#N)ccc2-3)cc1
InChIInChI=1S/C43H29N3/c1-28-11-16-32(17-12-28)46(33-18-13-29(2)14-19-33)34-20-22-38-37-21-15-30(23-31(26-44)27-45)24-41(37)43(42(38)25-34)39-9-5-3-7-35(39)36-8-4-6-10-40(36)43/h3-25H,1-2H3
InChIKeyLDFSZEVRNHAXGO-UHFFFAOYSA-N
XLogP10.55
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile
CID 138500631
2-N,2-N',2-N',7-N,7-N'-pentakis(4-methylphenyl)-2-N,7-N,7-N'-triphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 129292300
N-[4-[4-(N-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)anilino)phenyl]phenyl]-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 158001186
[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 129129835
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
2-methyl-N,N,7'-triphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 21042261
2-methyl-N-[4-[4-(3-methyl-N-(2-methyl-9,9'-spirobi[fluorene]-2'-yl)anilino)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 89334238
[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
CID 58084722
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-(9,9-dimethylfluoren-2-yl)-2-methyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298490
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582

Frequently Asked Questions

What is the IUPAC name of 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile (CID 102209369) is 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C=C(C#N)C#N)ccc2-3)cc1.
What is the InChIKey of 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile?
The InChIKey is LDFSZEVRNHAXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3/c1-28-11-16-32(17-12-28)46(33-18-13-29(2)14-19-33)34-20-22-38-37-21-15-30(23-31(26-44)27-45)24-41(37)43(42(38)25-34)39-9-5-3-7-35(39)36-8-4-6-10-40(36)43/h3-25H,1-2H3.
What are the key properties of 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile?
2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile has a molecular weight of 587.73 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile is sourced from PubChem (CID 102209369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).