1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline

C52H45N — CID 89071530

IUPAC1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
SMILESC=CC1=C(/C=C\C)c2ccc(/C=C/c3ccc4c(c3)C(C)(C)c3cc(N5CCCc6ccccc65)ccc3-4)cc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H45N/c1-5-16-42-45-30-27-37(34-49(45)52(46(42)6-2,39-19-9-7-10-20-39)40-21-11-8-12-22-40)25-24-36-26-29-43-44-31-28-41(35-48(44)51(3,4)47(43)33-36)53-32-15-18-38-17-13-14-23-50(38)53/h5-14,16-17,19-31,33-35H,2,15,18,32H2,1,3-4H3/b16-5-,25-24+
InChIKeyLSTHMRYIXSLDHB-QBYKNNDYSA-N
MW683.94 g/mol
LogP13.11
Rot. Bonds7

About 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline

1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline (PubChem CID 89071530) has the molecular formula C52H45N and a molecular weight of 683.94 g/mol. Its IUPAC name is 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
PubChem CID89071530
Molecular FormulaC52H45N
Molecular Weight683.94 g/mol
Exact Mass683.36
IUPAC Name1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
SMILESC=CC1=C(/C=C\C)c2ccc(/C=C/c3ccc4c(c3)C(C)(C)c3cc(N5CCCc6ccccc65)ccc3-4)cc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H45N/c1-5-16-42-45-30-27-37(34-49(45)52(46(42)6-2,39-19-9-7-10-20-39)40-21-11-8-12-22-40)25-24-36-26-29-43-44-31-28-41(35-48(44)51(3,4)47(43)33-36)53-32-15-18-38-17-13-14-23-50(38)53/h5-14,16-17,19-31,33-35H,2,15,18,32H2,1,3-4H3/b16-5-,25-24+
InChIKeyLSTHMRYIXSLDHB-QBYKNNDYSA-N
XLogP13.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.94
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline (CID 89071530) is 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline is C=CC1=C(/C=C\C)c2ccc(/C=C/c3ccc4c(c3)C(C)(C)c3cc(N5CCCc6ccccc65)ccc3-4)cc2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline?
The InChIKey is LSTHMRYIXSLDHB-QBYKNNDYSA-N. The full InChI is InChI=1S/C52H45N/c1-5-16-42-45-30-27-37(34-49(45)52(46(42)6-2,39-19-9-7-10-20-39)40-21-11-8-12-22-40)25-24-36-26-29-43-44-31-28-41(35-48(44)51(3,4)47(43)33-36)53-32-15-18-38-17-13-14-23-50(38)53/h5-14,16-17,19-31,33-35H,2,15,18,32H2,1,3-4H3/b16-5-,25-24+.
What are the key properties of 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline?
1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 683.94 g/mol, XLogP of 13.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 89071530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).