4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline

C57H38N2 — CID 89403325

IUPAC4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline
SMILESCC1(C)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccc5ccc6cccc7ccc4c5c67)c3c21
InChIInChI=1S/C57H38N2/c1-57(2)50-36-38(21-20-37-22-29-44(30-23-37)58(42-14-5-3-6-15-42)43-16-7-4-8-17-43)24-31-45(50)47-33-34-48-46-18-9-10-19-51(46)59(56(48)55(47)57)52-35-28-41-26-25-39-12-11-13-40-27-32-49(52)54(41)53(39)40/h3-19,22-36H,1-2H3
InChIKeyPKGLNYKSKOVAMW-UHFFFAOYSA-N
MW750.95 g/mol
LogP14.86
Rot. Bonds4

About 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline

4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline (PubChem CID 89403325) has the molecular formula C57H38N2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline
PubChem CID89403325
Molecular FormulaC57H38N2
Molecular Weight750.95 g/mol
Exact Mass750.30
IUPAC Name4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline
SMILESCC1(C)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccc5ccc6cccc7ccc4c5c67)c3c21
InChIInChI=1S/C57H38N2/c1-57(2)50-36-38(21-20-37-22-29-44(30-23-37)58(42-14-5-3-6-15-42)43-16-7-4-8-17-43)24-31-45(50)47-33-34-48-46-18-9-10-19-51(46)59(56(48)55(47)57)52-35-28-41-26-25-39-12-11-13-40-27-32-49(52)54(41)53(39)40/h3-19,22-36H,1-2H3
InChIKeyPKGLNYKSKOVAMW-UHFFFAOYSA-N
XLogP14.86
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine
CID 89403337
N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine
CID 71250103
4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline
CID 71250126
4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline
CID 71250124
2-benzo[c]carbazol-7-yl-5-[12,12-dimethyl-8-(N-phenylanilino)indeno[2,1-a]carbazol-11-yl]benzene-1,4-dicarbonitrile
CID 121328868
N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-2-fluoro-N-(2-fluorophenyl)aniline;N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-2-fluoro-N,4,6-triphenylaniline;N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylphenanthren-9-amine;N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylpyren-1-amine
CID 159566421
4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile
CID 123756943
4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline
CID 71250133
4-[2-[6-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylaniline
CID 123489530
4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline
CID 123947405
5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
CID 153462131
4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline
CID 89403344

Frequently Asked Questions

What is the IUPAC name of 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline (CID 89403325) is 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline is CC1(C)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccc5ccc6cccc7ccc4c5c67)c3c21.
What is the InChIKey of 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline?
The InChIKey is PKGLNYKSKOVAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2/c1-57(2)50-36-38(21-20-37-22-29-44(30-23-37)58(42-14-5-3-6-15-42)43-16-7-4-8-17-43)24-31-45(50)47-33-34-48-46-18-9-10-19-51(46)59(56(48)55(47)57)52-35-28-41-26-25-39-12-11-13-40-27-32-49(52)54(41)53(39)40/h3-19,22-36H,1-2H3.
What are the key properties of 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline?
4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline has a molecular weight of 750.95 g/mol, XLogP of 14.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline is sourced from PubChem (CID 89403325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).