2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile

C76H82N4 — CID 171056054

IUPAC2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3ccc(N(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3)cc21
InChIInChI=1S/C76H82N4/c1-6-10-14-18-22-57-26-40-65(41-27-57)79(66-42-28-58(29-43-66)23-19-15-11-7-2)69-48-34-61(35-49-69)63-38-52-71-72-53-39-64(55-74(72)76(73(71)54-63)75(56-77)78-5)62-36-50-70(51-37-62)80(67-44-30-59(31-45-67)24-20-16-12-8-3)68-46-32-60(33-47-68)25-21-17-13-9-4/h26-55H,6-25H2,1-4H3
InChIKeyMAFBOQIVMVABGC-UHFFFAOYSA-N
MW1051.52 g/mol
LogP22.63
Rot. Bonds28

About 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile

2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 171056054) has the molecular formula C76H82N4 and a molecular weight of 1051.52 g/mol. Its IUPAC name is 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
PubChem CID171056054
Molecular FormulaC76H82N4
Molecular Weight1051.52 g/mol
Exact Mass1050.65
IUPAC Name2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3ccc(N(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3)cc21
InChIInChI=1S/C76H82N4/c1-6-10-14-18-22-57-26-40-65(41-27-57)79(66-42-28-58(29-43-66)23-19-15-11-7-2)69-48-34-61(35-49-69)63-38-52-71-72-53-39-64(55-74(72)76(73(71)54-63)75(56-77)78-5)62-36-50-70(51-37-62)80(67-44-30-59(31-45-67)24-20-16-12-8-3)68-46-32-60(33-47-68)25-21-17-13-9-4/h26-55H,6-25H2,1-4H3
InChIKeyMAFBOQIVMVABGC-UHFFFAOYSA-N
XLogP22.63
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.52
LogP ≤ 522.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056174
methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenothiazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
CID 171056059
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
methyl 2-[2,7-bis[4-[3,7-bis(4-hexyl-N-(4-hexylphenyl)anilino)phenoxazin-10-yl]phenyl]fluoren-9-ylidene]-2-isocyanoacetate
CID 171056130
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]-2-isocyanoacetonitrile
CID 123814883
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile (CID 171056054) is 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1c2cc(-c3ccc(N(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3)cc21.
What is the InChIKey of 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is MAFBOQIVMVABGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82N4/c1-6-10-14-18-22-57-26-40-65(41-27-57)79(66-42-28-58(29-43-66)23-19-15-11-7-2)69-48-34-61(35-49-69)63-38-52-71-72-53-39-64(55-74(72)76(73(71)54-63)75(56-77)78-5)62-36-50-70(51-37-62)80(67-44-30-59(31-45-67)24-20-16-12-8-3)68-46-32-60(33-47-68)25-21-17-13-9-4/h26-55H,6-25H2,1-4H3.
What are the key properties of 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1051.52 g/mol, XLogP of 22.63, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 171056054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).