4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline

C53H39N — CID 88549672

IUPAC4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc13)c1ccccc21
InChIInChI=1S/C53H39N/c1-53(2)49-28-16-15-27-47(49)52-46-26-14-11-23-42(46)48(35-50(52)53)51-44-24-12-9-21-40(44)43(41-22-10-13-25-45(41)51)34-31-36-29-32-39(33-30-36)54(37-17-5-3-6-18-37)38-19-7-4-8-20-38/h3-35H,1-2H3/b34-31+
InChIKeyRMGQIZNGHAQTFL-WUVHBKSUSA-N
MW689.90 g/mol
LogP14.76
Rot. Bonds6

About 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline (PubChem CID 88549672) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline
PubChem CID88549672
Molecular FormulaC53H39N
Molecular Weight689.90 g/mol
Exact Mass689.31
IUPAC Name4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc13)c1ccccc21
InChIInChI=1S/C53H39N/c1-53(2)49-28-16-15-27-47(49)52-46-26-14-11-23-42(46)48(35-50(52)53)51-44-24-12-9-21-40(44)43(41-22-10-13-25-45(41)51)34-31-36-29-32-39(33-30-36)54(37-17-5-3-6-18-37)38-19-7-4-8-20-38/h3-35H,1-2H3/b34-31+
InChIKeyRMGQIZNGHAQTFL-WUVHBKSUSA-N
XLogP14.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline (CID 88549672) is 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline is CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc13)c1ccccc21.
What is the InChIKey of 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline?
The InChIKey is RMGQIZNGHAQTFL-WUVHBKSUSA-N. The full InChI is InChI=1S/C53H39N/c1-53(2)49-28-16-15-27-47(49)52-46-26-14-11-23-42(46)48(35-50(52)53)51-44-24-12-9-21-40(44)43(41-22-10-13-25-45(41)51)34-31-36-29-32-39(33-30-36)54(37-17-5-3-6-18-37)38-19-7-4-8-20-38/h3-35H,1-2H3/b34-31+.
What are the key properties of 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline?
4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline has a molecular weight of 689.90 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 88549672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).