4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline

C61H44N2 — CID 123947405

IUPAC4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline
SMILESCC1(C)c2cc(-c3ccc4c(ccc5cc(C=Cc6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc54)c3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C61H44N2/c1-61(2)57-40-44(30-35-53(57)55-36-37-56-54-20-12-13-21-58(54)63(60(56)59(55)61)49-18-10-5-11-19-49)43-29-34-52-46(39-43)28-27-45-38-42(26-33-51(45)52)23-22-41-24-31-50(32-25-41)62(47-14-6-3-7-15-47)48-16-8-4-9-17-48/h3-40H,1-2H3
InChIKeyVYCZYQDUTZWYNF-UHFFFAOYSA-N
MW805.04 g/mol
LogP16.70
Rot. Bonds7

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

4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline (PubChem CID 123947405) has the molecular formula C61H44N2 and a molecular weight of 805.04 g/mol. Its IUPAC name is 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline
PubChem CID123947405
Molecular FormulaC61H44N2
Molecular Weight805.04 g/mol
Exact Mass804.35
IUPAC Name4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline
SMILESCC1(C)c2cc(-c3ccc4c(ccc5cc(C=Cc6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc54)c3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C61H44N2/c1-61(2)57-40-44(30-35-53(57)55-36-37-56-54-20-12-13-21-58(54)63(60(56)59(55)61)49-18-10-5-11-19-49)43-29-34-52-46(39-43)28-27-45-38-42(26-33-51(45)52)23-22-41-24-31-50(32-25-41)62(47-14-6-3-7-15-47)48-16-8-4-9-17-48/h3-40H,1-2H3
InChIKeyVYCZYQDUTZWYNF-UHFFFAOYSA-N
XLogP16.70
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.04
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylaniline
CID 123489530
4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile
CID 123756943
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-[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)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline
CID 71250124
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
N-[7,7-dimethyl-9-(11-phenylbenzo[a]carbazol-3-yl)benzo[c]fluoren-5-yl]-N,9-diphenylcarbazol-3-amine
CID 90128745
4-[2-[6-(9,9-dimethyl-1,2,3-triphenylindeno[1,2-f]indol-7-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylaniline
CID 123536272
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
3-[(E)-2-[4-[7-[9,9-dimethyl-7-[4-[(E)-2-(9-phenylcarbazol-3-yl)ethenyl]phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]ethenyl]-9-phenylcarbazole
CID 59236662
9,9-dimethyl-N-phenyl-7-(18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-12-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 121286556

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline (CID 123947405) is 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline is CC1(C)c2cc(-c3ccc4c(ccc5cc(C=Cc6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc54)c3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline?
The InChIKey is VYCZYQDUTZWYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2/c1-61(2)57-40-44(30-35-53(57)55-36-37-56-54-20-12-13-21-58(54)63(60(56)59(55)61)49-18-10-5-11-19-49)43-29-34-52-46(39-43)28-27-45-38-42(26-33-51(45)52)23-22-41-24-31-50(32-25-41)62(47-14-6-3-7-15-47)48-16-8-4-9-17-48/h3-40H,1-2H3.
What are the key properties of 4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline?
4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline has a molecular weight of 805.04 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 123947405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).