2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile

C84H82N4O4S2 — CID 171056168

IUPAC2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3ccc(-c4ccc(-n5c6ccc(OCCCCCC)cc6c6cc(OCCCCCC)ccc65)cc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(-n5c6ccc(OCCCCCC)cc6c6cc(OCCCCCC)ccc65)cc4)s3)cc21
InChIInChI=1S/C84H82N4O4S2/c1-6-10-14-18-46-89-63-32-38-76-69(52-63)70-53-64(90-47-19-15-11-7-2)33-39-77(70)87(76)61-28-22-57(23-29-61)80-42-44-82(93-80)59-26-36-67-68-37-27-60(51-74(68)84(73(67)50-59)75(56-85)86-5)83-45-43-81(94-83)58-24-30-62(31-25-58)88-78-40-34-65(91-48-20-16-12-8-3)54-71(78)72-55-66(35-41-79(72)88)92-49-21-17-13-9-4/h22-45,50-55H,6-21,46-49H2,1-4H3
InChIKeyFENLBNHUUQWZDF-UHFFFAOYSA-N
MW1275.74 g/mol
LogP24.69
Rot. Bonds30

About 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile

2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 171056168) has the molecular formula C84H82N4O4S2 and a molecular weight of 1275.74 g/mol. Its IUPAC name is 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
PubChem CID171056168
Molecular FormulaC84H82N4O4S2
Molecular Weight1275.74 g/mol
Exact Mass1274.58
IUPAC Name2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cc(-c3ccc(-c4ccc(-n5c6ccc(OCCCCCC)cc6c6cc(OCCCCCC)ccc65)cc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(-n5c6ccc(OCCCCCC)cc6c6cc(OCCCCCC)ccc65)cc4)s3)cc21
InChIInChI=1S/C84H82N4O4S2/c1-6-10-14-18-46-89-63-32-38-76-69(52-63)70-53-64(90-47-19-15-11-7-2)33-39-77(70)87(76)61-28-22-57(23-29-61)80-42-44-82(93-80)59-26-36-67-68-37-27-60(51-74(68)84(73(67)50-59)75(56-85)86-5)83-45-43-81(94-83)58-24-30-62(31-25-58)88-78-40-34-65(91-48-20-16-12-8-3)54-71(78)72-55-66(35-41-79(72)88)92-49-21-17-13-9-4/h22-45,50-55H,6-21,46-49H2,1-4H3
InChIKeyFENLBNHUUQWZDF-UHFFFAOYSA-N
XLogP24.69
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.74
LogP ≤ 524.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one
CID 171056028
2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056174
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122394214
2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 167588811
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine
CID 90097158

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile (CID 171056168) is 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1c2cc(-c3ccc(-c4ccc(-n5c6ccc(OCCCCCC)cc6c6cc(OCCCCCC)ccc65)cc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(-n5c6ccc(OCCCCCC)cc6c6cc(OCCCCCC)ccc65)cc4)s3)cc21.
What is the InChIKey of 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is FENLBNHUUQWZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H82N4O4S2/c1-6-10-14-18-46-89-63-32-38-76-69(52-63)70-53-64(90-47-19-15-11-7-2)33-39-77(70)87(76)61-28-22-57(23-29-61)80-42-44-82(93-80)59-26-36-67-68-37-27-60(51-74(68)84(73(67)50-59)75(56-85)86-5)83-45-43-81(94-83)58-24-30-62(31-25-58)88-78-40-34-65(91-48-20-16-12-8-3)54-71(78)72-55-66(35-41-79(72)88)92-49-21-17-13-9-4/h22-45,50-55H,6-21,46-49H2,1-4H3.
What are the key properties of 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile?
2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1275.74 g/mol, XLogP of 24.69, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 171056168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).