4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile

C47H54N2O2 — CID 118892374

IUPAC4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile
SMILESCCCCC(CC)COc1ccc(C2=Cc3c(n(-c4ccc(C#N)cc4)c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc34)CC2)cc1
InChIInChI=1S/C47H54N2O2/c1-5-9-11-34(7-3)32-50-42-23-15-37(16-24-42)39-19-27-46-44(29-39)45-30-40(20-28-47(45)49(46)41-21-13-36(31-48)14-22-41)38-17-25-43(26-18-38)51-33-35(8-4)12-10-6-2/h13-19,21-27,29-30,34-35H,5-12,20,28,32-33H2,1-4H3
InChIKeyMOZMINQEXZMUQA-UHFFFAOYSA-N
MW678.96 g/mol
LogP12.85
Rot. Bonds17

About 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile

4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile (PubChem CID 118892374) has the molecular formula C47H54N2O2 and a molecular weight of 678.96 g/mol. Its IUPAC name is 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile
PubChem CID118892374
Molecular FormulaC47H54N2O2
Molecular Weight678.96 g/mol
Exact Mass678.42
IUPAC Name4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile
SMILESCCCCC(CC)COc1ccc(C2=Cc3c(n(-c4ccc(C#N)cc4)c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc34)CC2)cc1
InChIInChI=1S/C47H54N2O2/c1-5-9-11-34(7-3)32-50-42-23-15-37(16-24-42)39-19-27-46-44(29-39)45-30-40(20-28-47(45)49(46)41-21-13-36(31-48)14-22-41)38-17-25-43(26-18-38)51-33-35(8-4)12-10-6-2/h13-19,21-27,29-30,34-35H,5-12,20,28,32-33H2,1-4H3
InChIKeyMOZMINQEXZMUQA-UHFFFAOYSA-N
XLogP12.85
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile with MolForge

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Related Compounds

3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid
CID 90067763
4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
CID 21318431
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-5-[3-[4-(2-ethylbutoxy)phenyl]-5-[4-(2-ethylhexoxy)phenyl]phenyl]phenyl]-7-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-5-[3-[4-(2-ethylhexoxy)phenyl]-5-[4-(2-ethylpentoxy)phenyl]phenyl]phenyl]-9H-fluorene
CID 88938245
3-bromo-4-(2-ethylhexoxy)benzonitrile
CID 82797324
4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
9-[6-(3,6-diphenyl-1,2-dihydrocarbazol-9-yl)-9H-carbazol-3-yl]-3,6-diphenylcarbazole
CID 70661535
4-[4-[2-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 153301946
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile (CID 118892374) is 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile is CCCCC(CC)COc1ccc(C2=Cc3c(n(-c4ccc(C#N)cc4)c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile?
The InChIKey is MOZMINQEXZMUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N2O2/c1-5-9-11-34(7-3)32-50-42-23-15-37(16-24-42)39-19-27-46-44(29-39)45-30-40(20-28-47(45)49(46)41-21-13-36(31-48)14-22-41)38-17-25-43(26-18-38)51-33-35(8-4)12-10-6-2/h13-19,21-27,29-30,34-35H,5-12,20,28,32-33H2,1-4H3.
What are the key properties of 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile?
4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile has a molecular weight of 678.96 g/mol, XLogP of 12.85, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile is sourced from PubChem (CID 118892374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).