[8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone

C60H45N3O6 — CID 91414962

IUPAC[8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone
SMILESCc1c(COc2ccc(C(=O)c3ccccc3)c3cccnc23)c(C)c(COc2ccc(C(=O)c3ccccc3)c3cccnc23)c(C)c1COc1ccc(C(=O)c2ccccc2)c2cccnc12
InChIInChI=1S/C60H45N3O6/c1-37-49(34-67-52-28-25-46(43-22-13-31-61-55(43)52)58(64)40-16-7-4-8-17-40)38(2)51(36-69-54-30-27-48(45-24-15-33-63-57(45)54)60(66)42-20-11-6-12-21-42)39(3)50(37)35-68-53-29-26-47(44-23-14-32-62-56(44)53)59(65)41-18-9-5-10-19-41/h4-33H,34-36H2,1-3H3
InChIKeyIMOZIPAJJHIXIP-UHFFFAOYSA-N
MW904.04 g/mol
LogP12.69
Rot. Bonds15

About [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone

[8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone (PubChem CID 91414962) has the molecular formula C60H45N3O6 and a molecular weight of 904.04 g/mol. Its IUPAC name is [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone
PubChem CID91414962
Molecular FormulaC60H45N3O6
Molecular Weight904.04 g/mol
Exact Mass903.33
IUPAC Name[8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone
SMILESCc1c(COc2ccc(C(=O)c3ccccc3)c3cccnc23)c(C)c(COc2ccc(C(=O)c3ccccc3)c3cccnc23)c(C)c1COc1ccc(C(=O)c2ccccc2)c2cccnc12
InChIInChI=1S/C60H45N3O6/c1-37-49(34-67-52-28-25-46(43-22-13-31-61-55(43)52)58(64)40-16-7-4-8-17-40)38(2)51(36-69-54-30-27-48(45-24-15-33-63-57(45)54)60(66)42-20-11-6-12-21-42)39(3)50(37)35-68-53-29-26-47(44-23-14-32-62-56(44)53)59(65)41-18-9-5-10-19-41/h4-33H,34-36H2,1-3H3
InChIKeyIMOZIPAJJHIXIP-UHFFFAOYSA-N
XLogP12.69
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.04
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone?
The IUPAC name of [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone (CID 91414962) is [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone.
What is the SMILES notation for [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone?
The canonical SMILES for [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone is Cc1c(COc2ccc(C(=O)c3ccccc3)c3cccnc23)c(C)c(COc2ccc(C(=O)c3ccccc3)c3cccnc23)c(C)c1COc1ccc(C(=O)c2ccccc2)c2cccnc12.
What is the InChIKey of [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone?
The InChIKey is IMOZIPAJJHIXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45N3O6/c1-37-49(34-67-52-28-25-46(43-22-13-31-61-55(43)52)58(64)40-16-7-4-8-17-40)38(2)51(36-69-54-30-27-48(45-24-15-33-63-57(45)54)60(66)42-20-11-6-12-21-42)39(3)50(37)35-68-53-29-26-47(44-23-14-32-62-56(44)53)59(65)41-18-9-5-10-19-41/h4-33H,34-36H2,1-3H3.
What are the key properties of [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone?
[8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone has a molecular weight of 904.04 g/mol, XLogP of 12.69, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[3,5-bis[(5-benzoylquinolin-8-yl)oxymethyl]-2,4,6-trimethylphenyl]methoxy]quinolin-5-yl]-phenylmethanone is sourced from PubChem (CID 91414962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).