4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline

C53H38N2O — CID 71250133

IUPAC4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline
SMILESCC1(C)c2cc(C#Cc3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2cc3c(cc21)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C53H38N2O/c1-53(2)49-34-38(26-33-45(49)47-36-52-48(35-50(47)53)46-20-12-13-21-51(46)55(52)41-18-10-5-11-19-41)23-22-37-24-29-43(30-25-37)56-44-31-27-42(28-32-44)54(39-14-6-3-7-15-39)40-16-8-4-9-17-40/h3-21,24-36H,1-2H3
InChIKeyLFOUTIQUUZJQFF-UHFFFAOYSA-N
MW718.90 g/mol
LogP13.75
Rot. Bonds6

About 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline

4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline (PubChem CID 71250133) has the molecular formula C53H38N2O and a molecular weight of 718.90 g/mol. Its IUPAC name is 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline
PubChem CID71250133
Molecular FormulaC53H38N2O
Molecular Weight718.90 g/mol
Exact Mass718.30
IUPAC Name4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline
SMILESCC1(C)c2cc(C#Cc3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2cc3c(cc21)c1ccccc1n3-c1ccccc1
InChIInChI=1S/C53H38N2O/c1-53(2)49-34-38(26-33-45(49)47-36-52-48(35-50(47)53)46-20-12-13-21-51(46)55(52)41-18-10-5-11-19-41)23-22-37-24-29-43(30-25-37)56-44-31-27-42(28-32-44)54(39-14-6-3-7-15-39)40-16-8-4-9-17-40/h3-21,24-36H,1-2H3
InChIKeyLFOUTIQUUZJQFF-UHFFFAOYSA-N
XLogP13.75
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 513.75
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-[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-[2-[11,11-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-b]carbazol-9-yl]ethynyl]phenyl]-N-phenylpyridin-2-amine
CID 71250162
9,9-dimethyl-N,N-diphenyl-7-[2-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]ethynyl]fluoren-2-amine
CID 89492402
7,7-dimethyl-N,5-diphenyl-N-(4-phenylphenyl)indeno[2,1-b]carbazol-9-amine
CID 66804881
7,7-dimethyl-5-phenyl-N,N-bis(4-phenylphenyl)indeno[2,1-b]carbazol-9-amine
CID 66805021
11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenyl-5-(9-phenylcarbazol-2-yl)indeno[1,2-b]carbazole-2,8-diamine
CID 90051042
4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline
CID 71250126
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
9,11,11-trimethyl-5-phenylindeno[1,2-b]carbazole
CID 71250183
9,9-dimethyl-N-phenyl-7-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]fluoren-2-amine
CID 71038312
7-carbazol-9-yl-9,9-dimethyl-N-phenyl-N-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-amine
CID 71038403
6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine
CID 89403337

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline (CID 71250133) is 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline is CC1(C)c2cc(C#Cc3ccc(Oc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2cc3c(cc21)c1ccccc1n3-c1ccccc1.
What is the InChIKey of 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline?
The InChIKey is LFOUTIQUUZJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2O/c1-53(2)49-34-38(26-33-45(49)47-36-52-48(35-50(47)53)46-20-12-13-21-51(46)55(52)41-18-10-5-11-19-41)23-22-37-24-29-43(30-25-37)56-44-31-27-42(28-32-44)54(39-14-6-3-7-15-39)40-16-8-4-9-17-40/h3-21,24-36H,1-2H3.
What are the key properties of 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline?
4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline has a molecular weight of 718.90 g/mol, XLogP of 13.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline is sourced from PubChem (CID 71250133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).