N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine

C50H35N3 — CID 71250103

IUPACN-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine
SMILESCC1(C)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccc5cccnc5c4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C50H35N3/c1-50(2)45-32-35(23-28-41(45)43-29-30-44-42-17-9-10-18-47(42)53(49(44)48(43)50)38-15-7-4-8-16-38)20-19-34-21-25-39(26-22-34)52(37-13-5-3-6-14-37)40-27-24-36-12-11-31-51-46(36)33-40/h3-18,21-33H,1-2H3
InChIKeyOVRZLFNDYOFAPW-UHFFFAOYSA-N
MW677.85 g/mol
LogP12.51
Rot. Bonds4

About N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine

N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine (PubChem CID 71250103) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine.

Molecular Properties

Compound NameN-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine
PubChem CID71250103
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC NameN-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine
SMILESCC1(C)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccc5cccnc5c4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C50H35N3/c1-50(2)45-32-35(23-28-41(45)43-29-30-44-42-17-9-10-18-47(42)53(49(44)48(43)50)38-15-7-4-8-16-38)20-19-34-21-25-39(26-22-34)52(37-13-5-3-6-14-37)40-27-24-36-12-11-31-51-46(36)33-40/h3-18,21-33H,1-2H3
InChIKeyOVRZLFNDYOFAPW-UHFFFAOYSA-N
XLogP12.51
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 512.51
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
4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline
CID 89403325
6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine
CID 89403337
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
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-[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)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline
CID 123947405
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-phenyl-9-pyridin-4-ylcarbazol-3-amine
CID 146926294
N-[4-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine
CID 71250162
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-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline
CID 71250133

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine?
The IUPAC name of N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine (CID 71250103) is N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine.
What is the SMILES notation for N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine?
The canonical SMILES for N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine is CC1(C)c2cc(C#Cc3ccc(N(c4ccccc4)c4ccc5cccnc5c4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine?
The InChIKey is OVRZLFNDYOFAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)45-32-35(23-28-41(45)43-29-30-44-42-17-9-10-18-47(42)53(49(44)48(43)50)38-15-7-4-8-16-38)20-19-34-21-25-39(26-22-34)52(37-13-5-3-6-14-37)40-27-24-36-12-11-31-51-46(36)33-40/h3-18,21-33H,1-2H3.
What are the key properties of N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine?
N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine has a molecular weight of 677.85 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine is sourced from PubChem (CID 71250103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).