6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine

C57H38N2 — CID 89403337

IUPAC6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine
SMILESCC1(C)c2cc(C#Cc3ccc4ccc5c(N(c6ccccc6)c6ccccc6)ccc6ccc3c4c65)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C57H38N2/c1-57(2)50-36-37(23-30-45(50)47-33-34-48-46-20-12-13-21-51(46)59(56(48)55(47)57)43-18-10-5-11-19-43)22-24-38-25-26-39-28-32-49-52(35-29-40-27-31-44(38)53(39)54(40)49)58(41-14-6-3-7-15-41)42-16-8-4-9-17-42/h3-21,23,25-36H,1-2H3
InChIKeyMVMVGELGDBQOQS-UHFFFAOYSA-N
MW750.95 g/mol
LogP14.86
Rot. Bonds4

About 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine

6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine (PubChem CID 89403337) has the molecular formula C57H38N2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine.

Molecular Properties

Compound Name6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine
PubChem CID89403337
Molecular FormulaC57H38N2
Molecular Weight750.95 g/mol
Exact Mass750.30
IUPAC Name6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine
SMILESCC1(C)c2cc(C#Cc3ccc4ccc5c(N(c6ccccc6)c6ccccc6)ccc6ccc3c4c65)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C57H38N2/c1-57(2)50-36-37(23-30-45(50)47-33-34-48-46-20-12-13-21-51(46)59(56(48)55(47)57)43-18-10-5-11-19-43)22-24-38-25-26-39-28-32-49-52(35-29-40-27-31-44(38)53(39)54(40)49)58(41-14-6-3-7-15-41)42-16-8-4-9-17-42/h3-21,23,25-36H,1-2H3
InChIKeyMVMVGELGDBQOQS-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'}

Analyze 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline
CID 89403325
4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline
CID 71250126
N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine
CID 71250103
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-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline
CID 71250124
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
4-[2-[6-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylaniline
CID 123489530
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline
CID 123947405
4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline
CID 71250133
N-(9,9-dimethylfluoren-3-yl)-N,9-diphenylcarbazol-1-amine
CID 155004339

Frequently Asked Questions

What is the IUPAC name of 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine?
The IUPAC name of 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine (CID 89403337) is 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine.
What is the SMILES notation for 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine?
The canonical SMILES for 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine is CC1(C)c2cc(C#Cc3ccc4ccc5c(N(c6ccccc6)c6ccccc6)ccc6ccc3c4c65)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine?
The InChIKey is MVMVGELGDBQOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2/c1-57(2)50-36-37(23-30-45(50)47-33-34-48-46-20-12-13-21-51(46)59(56(48)55(47)57)43-18-10-5-11-19-43)22-24-38-25-26-39-28-32-49-52(35-29-40-27-31-44(38)53(39)54(40)49)58(41-14-6-3-7-15-41)42-16-8-4-9-17-42/h3-21,23,25-36H,1-2H3.
What are the key properties of 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine?
6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine 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 6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine is sourced from PubChem (CID 89403337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).