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

C61H55NO — CID 144649943

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;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.C=Cc1c(/C=C\C)n(-c2ccc(-c3ccc(/C(=C/C(=C/CC)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)CCC)cc3)cc2)c2ccccc12
InChIInChI=1S/C52H45NO.C9H10/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;1-8(2)9-6-4-3-5-7-9/h7-12,14-35H,4-6,13H2,1-3H3;3-7H,1H2,2H3/b15-7-,41-34+,42-14-;
InChIKeyDTRVMMVSAGFVQT-WALGTYRPSA-N
MW818.12 g/mol
LogP17.94
Rot. Bonds12

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;prop-1-en-2-ylbenzene

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 (PubChem CID 144649943) has the molecular formula C61H55NO and a molecular weight of 818.12 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;prop-1-en-2-ylbenzene.

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;prop-1-en-2-ylbenzene
PubChem CID144649943
Molecular FormulaC61H55NO
Molecular Weight818.12 g/mol
Exact Mass817.43
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;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.C=Cc1c(/C=C\C)n(-c2ccc(-c3ccc(/C(=C/C(=C/CC)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)CCC)cc3)cc2)c2ccccc12
InChIInChI=1S/C52H45NO.C9H10/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;1-8(2)9-6-4-3-5-7-9/h7-12,14-35H,4-6,13H2,1-3H3;3-7H,1H2,2H3/b15-7-,41-34+,42-14-;
InChIKeyDTRVMMVSAGFVQT-WALGTYRPSA-N
XLogP17.94
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.12
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
CID 144649944
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
3-dibenzofuran-2-yl-9-[4-[3-(3-phenylphenyl)phenyl]phenyl]carbazole;(3Z)-penta-1,3-diene
CID 144644629
9-(4-dibenzofuran-2-ylphenyl)carbazole
CID 130326818
9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 163531288
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
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-N-phenylaniline
CID 143438004
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
9-(4-dibenzofuran-2-ylphenyl)-3-[8-[(3Z)-3-[(2E)-2-ethylidene-1-phenylindol-3-ylidene]prop-1-en-2-yl]dibenzofuran-2-yl]carbazole
CID 137474196
9-[4-[(E)-6-(4-phenylphenyl)non-4-en-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
CID 144649951

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;prop-1-en-2-ylbenzene?
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;prop-1-en-2-ylbenzene (CID 144649943) 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;prop-1-en-2-ylbenzene.
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;prop-1-en-2-ylbenzene?
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;prop-1-en-2-ylbenzene is C=C(C)c1ccccc1.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;prop-1-en-2-ylbenzene?
The InChIKey is DTRVMMVSAGFVQT-WALGTYRPSA-N. The full InChI is InChI=1S/C52H45NO.C9H10/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;1-8(2)9-6-4-3-5-7-9/h7-12,14-35H,4-6,13H2,1-3H3;3-7H,1H2,2H3/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;prop-1-en-2-ylbenzene?
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 has a molecular weight of 818.12 g/mol, XLogP of 17.94, 12 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;prop-1-en-2-ylbenzene is sourced from PubChem (CID 144649943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).