4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline

C59H40N2S — CID 71250124

IUPAC4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline
SMILESCC1(C)c2cc(-c3ccc4c(c3)sc3cc(C#Cc5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc34)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C59H40N2S/c1-59(2)53-37-41(27-32-47(53)51-34-35-52-48-20-12-13-21-54(48)61(58(52)57(51)59)45-18-10-5-11-19-45)42-28-33-50-49-31-26-40(36-55(49)62-56(50)38-42)23-22-39-24-29-46(30-25-39)60(43-14-6-3-7-15-43)44-16-8-4-9-17-44/h3-21,24-38H,1-2H3
InChIKeyXVIUPTPDPGCTPU-UHFFFAOYSA-N
MW809.05 g/mol
LogP15.99
Rot. Bonds5

About 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline

4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline (PubChem CID 71250124) has the molecular formula C59H40N2S and a molecular weight of 809.05 g/mol. Its IUPAC name is 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline
PubChem CID71250124
Molecular FormulaC59H40N2S
Molecular Weight809.05 g/mol
Exact Mass808.29
IUPAC Name4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline
SMILESCC1(C)c2cc(-c3ccc4c(c3)sc3cc(C#Cc5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc34)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C59H40N2S/c1-59(2)53-37-41(27-32-47(53)51-34-35-52-48-20-12-13-21-54(48)61(58(52)57(51)59)45-18-10-5-11-19-45)42-28-33-50-49-31-26-40(36-55(49)62-56(50)38-42)23-22-39-24-29-46(30-25-39)60(43-14-6-3-7-15-43)44-16-8-4-9-17-44/h3-21,24-38H,1-2H3
InChIKeyXVIUPTPDPGCTPU-UHFFFAOYSA-N
XLogP15.99
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.05
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline
CID 71250126
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
N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine
CID 71250103
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
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-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile
CID 123756943
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
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
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
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-[2-(9-phenylcarbazol-1-yl)phenyl]fluoren-4-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-[2-(9-phenylcarbazol-3-yl)phenyl]fluoren-4-amine
CID 162216523

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline (CID 71250124) is 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline is CC1(C)c2cc(-c3ccc4c(c3)sc3cc(C#Cc5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc34)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline?
The InChIKey is XVIUPTPDPGCTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2S/c1-59(2)53-37-41(27-32-47(53)51-34-35-52-48-20-12-13-21-54(48)61(58(52)57(51)59)45-18-10-5-11-19-45)42-28-33-50-49-31-26-40(36-55(49)62-56(50)38-42)23-22-39-24-29-46(30-25-39)60(43-14-6-3-7-15-43)44-16-8-4-9-17-44/h3-21,24-38H,1-2H3.
What are the key properties of 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline?
4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline has a molecular weight of 809.05 g/mol, XLogP of 15.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline is sourced from PubChem (CID 71250124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).