ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)

C168H148N8O8 — CID 158617658

IUPACethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1cccc2ccccc12)c1nccc2ccccc12.O=C(c1cccc2ccccc12)c1nccc2ccccc12.O=C(c1ccccc1)c1nccc2ccccc12.O=C(c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/6C20H13NO.2C16H11NO.8C2H6/c2*22-20(18-11-5-8-14-6-1-3-9-16(14)18)19-17-10-4-2-7-15(17)12-13-21-19;4*22-20(17-10-9-14-5-1-2-7-16(14)13-17)19-12-11-15-6-3-4-8-18(15)21-19;2*18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15;8*1-2/h6*1-13H;2*1-11H;8*1-2H3
InChIKeyHXOYNKDAAUGZKU-UHFFFAOYSA-N
MW2407.08 g/mol
LogP42.86
Rot. Bonds16

About ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)

ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone) (PubChem CID 158617658) has the molecular formula C168H148N8O8 and a molecular weight of 2407.08 g/mol. Its IUPAC name is ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone).

Molecular Properties

Compound Nameethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)
PubChem CID158617658
Molecular FormulaC168H148N8O8
Molecular Weight2407.08 g/mol
Exact Mass2405.14
IUPAC Nameethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1cccc2ccccc12)c1nccc2ccccc12.O=C(c1cccc2ccccc12)c1nccc2ccccc12.O=C(c1ccccc1)c1nccc2ccccc12.O=C(c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/6C20H13NO.2C16H11NO.8C2H6/c2*22-20(18-11-5-8-14-6-1-3-9-16(14)18)19-17-10-4-2-7-15(17)12-13-21-19;4*22-20(17-10-9-14-5-1-2-7-16(14)13-17)19-12-11-15-6-3-4-8-18(15)21-19;2*18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15;8*1-2/h6*1-13H;2*1-11H;8*1-2H3
InChIKeyHXOYNKDAAUGZKU-UHFFFAOYSA-N
XLogP42.86
TPSA239.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002407.08
LogP ≤ 542.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)?
The IUPAC name of ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone) (CID 158617658) is ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone).
What is the SMILES notation for ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)?
The canonical SMILES for ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone) is CC.CC.CC.CC.CC.CC.CC.CC.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1ccc2ccccc2c1)c1ccc2ccccc2n1.O=C(c1cccc2ccccc12)c1nccc2ccccc12.O=C(c1cccc2ccccc12)c1nccc2ccccc12.O=C(c1ccccc1)c1nccc2ccccc12.O=C(c1ccccc1)c1nccc2ccccc12.
What is the InChIKey of ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)?
The InChIKey is HXOYNKDAAUGZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/6C20H13NO.2C16H11NO.8C2H6/c2*22-20(18-11-5-8-14-6-1-3-9-16(14)18)19-17-10-4-2-7-15(17)12-13-21-19;4*22-20(17-10-9-14-5-1-2-7-16(14)13-17)19-12-11-15-6-3-4-8-18(15)21-19;2*18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15;8*1-2/h6*1-13H;2*1-11H;8*1-2H3.
What are the key properties of ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone)?
ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone) has a molecular weight of 2407.08 g/mol, XLogP of 42.86, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(isoquinolin-1-yl(naphthalen-1-yl)methanone);bis(isoquinolin-1-yl(phenyl)methanone);tetrakis(naphthalen-2-yl(quinolin-2-yl)methanone) is sourced from PubChem (CID 158617658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).