11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole

C57H50N2O — CID 20710148

IUPAC11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole
SMILESC/C=C/c1cc(-n2c3ccccc3c3ccc4ccccc4c32)c(/C=C/c2cc(OCCCCCC)c(C)cc2C)cc1-n1c2ccccc2c2ccc3ccccc3c21
InChIInChI=1S/C57H50N2O/c1-5-7-8-17-33-60-55-37-42(38(3)34-39(55)4)27-28-44-36-53(58-51-25-15-13-23-47(51)49-31-29-40-19-9-11-21-45(40)56(49)58)43(18-6-2)35-54(44)59-52-26-16-14-24-48(52)50-32-30-41-20-10-12-22-46(41)57(50)59/h6,9-16,18-32,34-37H,5,7-8,17,33H2,1-4H3/b18-6+,28-27+
InChIKeyIVEWEPHBCPXHJM-FCKOOSOJSA-N
MW779.04 g/mol
LogP15.97
Rot. Bonds11

About 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole

11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole (PubChem CID 20710148) has the molecular formula C57H50N2O and a molecular weight of 779.04 g/mol. Its IUPAC name is 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole.

Molecular Properties

Compound Name11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole
PubChem CID20710148
Molecular FormulaC57H50N2O
Molecular Weight779.04 g/mol
Exact Mass778.39
IUPAC Name11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole
SMILESC/C=C/c1cc(-n2c3ccccc3c3ccc4ccccc4c32)c(/C=C/c2cc(OCCCCCC)c(C)cc2C)cc1-n1c2ccccc2c2ccc3ccccc3c21
InChIInChI=1S/C57H50N2O/c1-5-7-8-17-33-60-55-37-42(38(3)34-39(55)4)27-28-44-36-53(58-51-25-15-13-23-47(51)49-31-29-40-19-9-11-21-45(40)56(49)58)43(18-6-2)35-54(44)59-52-26-16-14-24-48(52)50-32-30-41-20-10-12-22-46(41)57(50)59/h6,9-16,18-32,34-37H,5,7-8,17,33H2,1-4H3/b18-6+,28-27+
InChIKeyIVEWEPHBCPXHJM-FCKOOSOJSA-N
XLogP15.97
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.04
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-[3-(naphthalen-2-yloxy)-propyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44350897
5-Methyl-2-[3-(naphthalen-1-yloxy)-propyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44350898
3-carbazol-9-yl-N-[2-[4-[2-[3-carbazol-9-ylpropyl(methyl)amino]ethyl]-2,5-dimethoxyphenyl]ethyl]-N-methylpropan-1-amine
CID 145956232
Ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
CID 52942031
Methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
CID 52945667
rel-2a(2),2a(2)a(2)a(2)-[(1R,2R)-1,2-Cyclohexanediylbis(methyleneoxy)]bis[3-(9H-carbazol-9-yl)-5-methyl[1,1a(2)-biphenyl]-2-ol
CID 58219174
6,11-Dihydro-5H-naphtho[2,1-a]carbazol-2-yl methyl ether
CID 4663582
9-(4-(4-(10-(4-(4-(3,6-Dimethoxy-9H-carbazol-9-yl)butoxy)phenyl)-9-anthryl)phenoxy)butyl)-3,6-dimethoxy-9H-carbazole
CID 374568
3-[(4-Methoxynaphthalen-1-yl)methyl]-2-methyl-1-pentylindole
CID 85879918
9-[4-(6-methoxynaphthalen-2-yl)-phenyl]-9H-carbazole
CID 58460616
9-Spiro[fluorene-9,9'-xanthene]-2'-ylcarbazole
CID 139052249
3-Methoxy-4-(3-methoxy-9-methylcarbazol-4-yl)-9-methylcarbazole
CID 141677659

Frequently Asked Questions

What is the IUPAC name of 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole?
The IUPAC name of 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole (CID 20710148) is 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole.
What is the SMILES notation for 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole?
The canonical SMILES for 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole is C/C=C/c1cc(-n2c3ccccc3c3ccc4ccccc4c32)c(/C=C/c2cc(OCCCCCC)c(C)cc2C)cc1-n1c2ccccc2c2ccc3ccccc3c21.
What is the InChIKey of 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole?
The InChIKey is IVEWEPHBCPXHJM-FCKOOSOJSA-N. The full InChI is InChI=1S/C57H50N2O/c1-5-7-8-17-33-60-55-37-42(38(3)34-39(55)4)27-28-44-36-53(58-51-25-15-13-23-47(51)49-31-29-40-19-9-11-21-45(40)56(49)58)43(18-6-2)35-54(44)59-52-26-16-14-24-48(52)50-32-30-41-20-10-12-22-46(41)57(50)59/h6,9-16,18-32,34-37H,5,7-8,17,33H2,1-4H3/b18-6+,28-27+.
What are the key properties of 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole?
11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole has a molecular weight of 779.04 g/mol, XLogP of 15.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-benzo[a]carbazol-11-yl-2-[(E)-2-(5-hexoxy-2,4-dimethylphenyl)ethenyl]-5-[(E)-prop-1-enyl]phenyl]benzo[a]carbazole is sourced from PubChem (CID 20710148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).