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

C76H82N4O4 — CID 171056174

IUPAC2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)cc21
InChIInChI=1S/C76H82N4O4/c1-6-10-14-18-50-81-67-40-32-63(33-41-67)79(64-34-42-68(43-35-64)82-51-19-15-11-7-2)61-28-22-57(23-29-61)59-26-48-71-72-49-27-60(55-74(72)76(73(71)54-59)75(56-77)78-5)58-24-30-62(31-25-58)80(65-36-44-69(45-37-65)83-52-20-16-12-8-3)66-38-46-70(47-39-66)84-53-21-17-13-9-4/h22-49,54-55H,6-21,50-53H2,1-4H3
InChIKeyXZBGPJPQPHCZGT-UHFFFAOYSA-N
MW1115.52 g/mol
LogP21.98
Rot. Bonds32

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

2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 171056174) has the molecular formula C76H82N4O4 and a molecular weight of 1115.52 g/mol. Its IUPAC name is 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
PubChem CID171056174
Molecular FormulaC76H82N4O4
Molecular Weight1115.52 g/mol
Exact Mass1114.63
IUPAC Name2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)cc21
InChIInChI=1S/C76H82N4O4/c1-6-10-14-18-50-81-67-40-32-63(33-41-67)79(64-34-42-68(43-35-64)82-51-19-15-11-7-2)61-28-22-57(23-29-61)59-26-48-71-72-49-27-60(55-74(72)76(73(71)54-59)75(56-77)78-5)58-24-30-62(31-25-58)80(65-36-44-69(45-37-65)83-52-20-16-12-8-3)66-38-46-70(47-39-66)84-53-21-17-13-9-4/h22-49,54-55H,6-21,50-53H2,1-4H3
InChIKeyXZBGPJPQPHCZGT-UHFFFAOYSA-N
XLogP21.98
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.52
LogP ≤ 521.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile with MolForge

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Related Compounds

2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056168
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
2,4-bis(4-hexadecoxyphenyl)benzenethiol
CID 139838134
1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile (CID 171056174) is 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1c2cc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)cc21.
What is the InChIKey of 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is XZBGPJPQPHCZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82N4O4/c1-6-10-14-18-50-81-67-40-32-63(33-41-67)79(64-34-42-68(43-35-64)82-51-19-15-11-7-2)61-28-22-57(23-29-61)59-26-48-71-72-49-27-60(55-74(72)76(73(71)54-59)75(56-77)78-5)58-24-30-62(31-25-58)80(65-36-44-69(45-37-65)83-52-20-16-12-8-3)66-38-46-70(47-39-66)84-53-21-17-13-9-4/h22-49,54-55H,6-21,50-53H2,1-4H3.
What are the key properties of 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1115.52 g/mol, XLogP of 21.98, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 171056174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).