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

C53H38N2 — CID 71250126

IUPAC4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline
SMILESCC1(C)c2cc(-c3ccc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C53H38N2/c1-53(2)49-36-40(30-33-45(49)47-34-35-48-46-20-12-13-21-50(46)55(52(48)51(47)53)43-18-10-5-11-19-43)39-28-24-37(25-29-39)22-23-38-26-31-44(32-27-38)54(41-14-6-3-7-15-41)42-16-8-4-9-17-42/h3-21,24-36H,1-2H3
InChIKeyKOTGVBWRMNNKQW-UHFFFAOYSA-N
MW702.90 g/mol
LogP13.63
Rot. Bonds5

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

4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline (PubChem CID 71250126) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline
PubChem CID71250126
Molecular FormulaC53H38N2
Molecular Weight702.90 g/mol
Exact Mass702.30
IUPAC Name4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline
SMILESCC1(C)c2cc(-c3ccc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C53H38N2/c1-53(2)49-36-40(30-33-45(49)47-34-35-48-46-20-12-13-21-50(46)55(52(48)51(47)53)43-18-10-5-11-19-43)39-28-24-37(25-29-39)22-23-38-26-31-44(32-27-38)54(41-14-6-3-7-15-41)42-16-8-4-9-17-42/h3-21,24-36H,1-2H3
InChIKeyKOTGVBWRMNNKQW-UHFFFAOYSA-N
XLogP13.63
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline
CID 71250124
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
4-[2-[6-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylaniline
CID 123489530
N-[3-[3-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118490399
4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline
CID 123947405
N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine
CID 71250103
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile
CID 123756943
6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine
CID 89403337
4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline
CID 89403325
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
9,9-dimethyl-N-phenyl-7-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]fluoren-2-amine
CID 71038312

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline (CID 71250126) is 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline is CC1(C)c2cc(-c3ccc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline?
The InChIKey is KOTGVBWRMNNKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2/c1-53(2)49-36-40(30-33-45(49)47-34-35-48-46-20-12-13-21-50(46)55(52(48)51(47)53)43-18-10-5-11-19-43)39-28-24-37(25-29-39)22-23-38-26-31-44(32-27-38)54(41-14-6-3-7-15-41)42-16-8-4-9-17-42/h3-21,24-36H,1-2H3.
What are the key properties of 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline?
4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline has a molecular weight of 702.90 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline is sourced from PubChem (CID 71250126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).