3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane

C51H41N3 — CID 145273182

IUPAC3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane
SMILESCC.CC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3cc(C4=CCCC(C#N)=C4)cc(-c4cc(-c5ccccc5)c5ccccc5n4)c3)c21
InChIInChI=1S/C49H35N3.C2H6/c1-49(2)42-20-9-6-19-40(42)47-43(49)24-23-39-38-18-8-11-22-46(38)52(48(39)47)36-27-34(33-16-12-13-31(25-33)30-50)26-35(28-36)45-29-41(32-14-4-3-5-15-32)37-17-7-10-21-44(37)51-45;1-2/h3-11,14-29H,12-13H2,1-2H3;1-2H3
InChIKeyTXDZVDZQWHXXPR-UHFFFAOYSA-N
MW695.91 g/mol
LogP13.63
Rot. Bonds4

About 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane

3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane (PubChem CID 145273182) has the molecular formula C51H41N3 and a molecular weight of 695.91 g/mol. Its IUPAC name is 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane.

Molecular Properties

Compound Name3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane
PubChem CID145273182
Molecular FormulaC51H41N3
Molecular Weight695.91 g/mol
Exact Mass695.33
IUPAC Name3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane
SMILESCC.CC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3cc(C4=CCCC(C#N)=C4)cc(-c4cc(-c5ccccc5)c5ccccc5n4)c3)c21
InChIInChI=1S/C49H35N3.C2H6/c1-49(2)42-20-9-6-19-40(42)47-43(49)24-23-39-38-18-8-11-22-46(38)52(48(39)47)36-27-34(33-16-12-13-31(25-33)30-50)26-35(28-36)45-29-41(32-14-4-3-5-15-32)37-17-7-10-21-44(37)51-45;1-2/h3-11,14-29H,12-13H2,1-2H3;1-2H3
InChIKeyTXDZVDZQWHXXPR-UHFFFAOYSA-N
XLogP13.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
CID 129225661
2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
CID 129225653
12-[4-[2,6-bis[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630670
3-carbazol-9-yl-5-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile
CID 129290965
9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140922336
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 162362960
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
CID 140922496
12-[3-[2,4-bis[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]quinazolin-6-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630713
7,7-dimethyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indeno[1,2-a]carbazole;7,7-dimethyl-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-a]carbazole;7,7-dimethyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-3-phenylindeno[1,2-a]carbazole
CID 165042893
4-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile;4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile;4-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
CID 157394958
12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 149347203
12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 169014344

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane?
The IUPAC name of 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane (CID 145273182) is 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane.
What is the SMILES notation for 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane?
The canonical SMILES for 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane is CC.CC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3cc(C4=CCCC(C#N)=C4)cc(-c4cc(-c5ccccc5)c5ccccc5n4)c3)c21.
What is the InChIKey of 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane?
The InChIKey is TXDZVDZQWHXXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3.C2H6/c1-49(2)42-20-9-6-19-40(42)47-43(49)24-23-39-38-18-8-11-22-46(38)52(48(39)47)36-27-34(33-16-12-13-31(25-33)30-50)26-35(28-36)45-29-41(32-14-4-3-5-15-32)37-17-7-10-21-44(37)51-45;1-2/h3-11,14-29H,12-13H2,1-2H3;1-2H3.
What are the key properties of 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane?
3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane has a molecular weight of 695.91 g/mol, XLogP of 13.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-5-(4-phenylquinolin-2-yl)phenyl]cyclohexa-1,3-diene-1-carbonitrile;ethane is sourced from PubChem (CID 145273182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).