1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole

C52H45NO — CID 144649944

IUPAC1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
SMILESC=Cc1c(/C=C\C)n(-c2ccc(-c3ccc(/C(=C/C(=C/CC)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)CCC)cc3)cc2)c2ccccc12
InChIInChI=1S/C52H45NO/c1-5-13-41(34-42(14-6-2)39-24-26-40(27-25-39)43-30-33-52-48(35-43)47-17-10-12-19-51(47)54-52)38-22-20-36(21-23-38)37-28-31-44(32-29-37)53-49(15-7-3)45(8-4)46-16-9-11-18-50(46)53/h7-12,14-35H,4-6,13H2,1-3H3/b15-7-,41-34+,42-14-
InChIKeyFJTSATXEPIYNSY-DFNGWIBMSA-N
MW699.94 g/mol
LogP15.22
Rot. Bonds11

About 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole

1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole (PubChem CID 144649944) has the molecular formula C52H45NO and a molecular weight of 699.94 g/mol. Its IUPAC name is 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole.

Molecular Properties

Compound Name1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
PubChem CID144649944
Molecular FormulaC52H45NO
Molecular Weight699.94 g/mol
Exact Mass699.35
IUPAC Name1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
SMILESC=Cc1c(/C=C\C)n(-c2ccc(-c3ccc(/C(=C/C(=C/CC)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)CCC)cc3)cc2)c2ccccc12
InChIInChI=1S/C52H45NO/c1-5-13-41(34-42(14-6-2)39-24-26-40(27-25-39)43-30-33-52-48(35-43)47-17-10-12-19-51(47)54-52)38-22-20-36(21-23-38)37-28-31-44(32-29-37)53-49(15-7-3)45(8-4)46-16-9-11-18-50(46)53/h7-12,14-35H,4-6,13H2,1-3H3/b15-7-,41-34+,42-14-
InChIKeyFJTSATXEPIYNSY-DFNGWIBMSA-N
XLogP15.22
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole;prop-1-en-2-ylbenzene
CID 144649943
9-[3-carbazol-9-yl-5-[(4E,6Z)-6-dibenzofuran-2-ylnona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
CID 144649919
9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole
CID 174303299
9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 163531288
9-(4-dibenzofuran-2-ylphenyl)carbazole
CID 130326818
3-dibenzofuran-2-yl-9-[4-[3-(3-phenylphenyl)phenyl]phenyl]carbazole;(3Z)-penta-1,3-diene
CID 144644629
7-[4-(8-phenyldibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 171612092
ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
CID 177063270
9-[4-[8-(4-carbazol-9-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 118148524
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-N-phenylaniline
CID 143438004
3-ethenyl-1-[4-(4-methyl-10-phenyl-3,4-dihydroanthracen-9-yl)phenyl]-2-[(Z)-prop-1-enyl]indole
CID 138672161

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole?
The IUPAC name of 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole (CID 144649944) is 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole.
What is the SMILES notation for 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole?
The canonical SMILES for 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole is C=Cc1c(/C=C\C)n(-c2ccc(-c3ccc(/C(=C/C(=C/CC)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)CCC)cc3)cc2)c2ccccc12.
What is the InChIKey of 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole?
The InChIKey is FJTSATXEPIYNSY-DFNGWIBMSA-N. The full InChI is InChI=1S/C52H45NO/c1-5-13-41(34-42(14-6-2)39-24-26-40(27-25-39)43-30-33-52-48(35-43)47-17-10-12-19-51(47)54-52)38-22-20-36(21-23-38)37-28-31-44(32-29-37)53-49(15-7-3)45(8-4)46-16-9-11-18-50(46)53/h7-12,14-35H,4-6,13H2,1-3H3/b15-7-,41-34+,42-14-.
What are the key properties of 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole?
1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole has a molecular weight of 699.94 g/mol, XLogP of 15.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole is sourced from PubChem (CID 144649944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).