1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline

C61H46N2 — CID 89071913

IUPAC1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline
SMILESC(=C/c1ccc2ccc3c(N4CCCc5ccccc54)ccc4ccc1c2c43)\c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N3CCCc4ccccc43)ccc1-2
InChIInChI=1S/C61H46N2/c1-3-17-47(18-4-1)61(48-19-5-2-6-20-48)54-39-41(24-32-51(54)52-35-31-49(40-55(52)61)62-37-11-15-43-13-7-9-21-56(43)62)23-25-42-26-27-45-29-34-53-58(36-30-46-28-33-50(42)59(45)60(46)53)63-38-12-16-44-14-8-10-22-57(44)63/h1-10,13-14,17-36,39-40H,11-12,15-16,37-38H2/b25-23+
InChIKeyKAGSCOUSLHFNTG-WJTDDFOZSA-N
MW807.05 g/mol
LogP15.29
Rot. Bonds6

About 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline

1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline (PubChem CID 89071913) has the molecular formula C61H46N2 and a molecular weight of 807.05 g/mol. Its IUPAC name is 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline
PubChem CID89071913
Molecular FormulaC61H46N2
Molecular Weight807.05 g/mol
Exact Mass806.37
IUPAC Name1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline
SMILESC(=C/c1ccc2ccc3c(N4CCCc5ccccc54)ccc4ccc1c2c43)\c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N3CCCc4ccccc43)ccc1-2
InChIInChI=1S/C61H46N2/c1-3-17-47(18-4-1)61(48-19-5-2-6-20-48)54-39-41(24-32-51(54)52-35-31-49(40-55(52)61)62-37-11-15-43-13-7-9-21-56(43)62)23-25-42-26-27-45-29-34-53-58(36-30-46-28-33-50(42)59(45)60(46)53)63-38-12-16-44-14-8-10-22-57(44)63/h1-10,13-14,17-36,39-40H,11-12,15-16,37-38H2/b25-23+
InChIKeyKAGSCOUSLHFNTG-WJTDDFOZSA-N
XLogP15.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline (CID 89071913) is 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline is C(=C/c1ccc2ccc3c(N4CCCc5ccccc54)ccc4ccc1c2c43)\c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N3CCCc4ccccc43)ccc1-2.
What is the InChIKey of 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline?
The InChIKey is KAGSCOUSLHFNTG-WJTDDFOZSA-N. The full InChI is InChI=1S/C61H46N2/c1-3-17-47(18-4-1)61(48-19-5-2-6-20-48)54-39-41(24-32-51(54)52-35-31-49(40-55(52)61)62-37-11-15-43-13-7-9-21-56(43)62)23-25-42-26-27-45-29-34-53-58(36-30-46-28-33-50(42)59(45)60(46)53)63-38-12-16-44-14-8-10-22-57(44)63/h1-10,13-14,17-36,39-40H,11-12,15-16,37-38H2/b25-23+.
What are the key properties of 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline?
1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 807.05 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 89071913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).