5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione

C50H56N2O2 — CID 167209555

IUPAC5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione
SMILESCCCc1cc(CCC)c(-n2c3ccccc3c(=O)c3cc4c(cc32)c(=O)c2ccccc2n4-c2c(CCC)cc(CCC)cc2CCC)c(CCC)c1
InChIInChI=1S/C50H56N2O2/c1-7-17-33-27-35(19-9-3)47(36(28-33)20-10-4)51-43-25-15-13-23-39(43)49(53)41-32-46-42(31-45(41)51)50(54)40-24-14-16-26-44(40)52(46)48-37(21-11-5)29-34(18-8-2)30-38(48)22-12-6/h13-16,23-32H,7-12,17-22H2,1-6H3
InChIKeyFBFYNCWLWDTCRA-UHFFFAOYSA-N
MW717.01 g/mol
LogP12.32
Rot. Bonds14

About 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione

5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione (PubChem CID 167209555) has the molecular formula C50H56N2O2 and a molecular weight of 717.01 g/mol. Its IUPAC name is 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione
PubChem CID167209555
Molecular FormulaC50H56N2O2
Molecular Weight717.01 g/mol
Exact Mass716.43
IUPAC Name5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione
SMILESCCCc1cc(CCC)c(-n2c3ccccc3c(=O)c3cc4c(cc32)c(=O)c2ccccc2n4-c2c(CCC)cc(CCC)cc2CCC)c(CCC)c1
InChIInChI=1S/C50H56N2O2/c1-7-17-33-27-35(19-9-3)47(36(28-33)20-10-4)51-43-25-15-13-23-39(43)49(53)41-32-46-42(31-45(41)51)50(54)40-24-14-16-26-44(40)52(46)48-37(21-11-5)29-34(18-8-2)30-38(48)22-12-6/h13-16,23-32H,7-12,17-22H2,1-6H3
InChIKeyFBFYNCWLWDTCRA-UHFFFAOYSA-N
XLogP12.32
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.01
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione (CID 167209555) is 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione is CCCc1cc(CCC)c(-n2c3ccccc3c(=O)c3cc4c(cc32)c(=O)c2ccccc2n4-c2c(CCC)cc(CCC)cc2CCC)c(CCC)c1.
What is the InChIKey of 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is FBFYNCWLWDTCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O2/c1-7-17-33-27-35(19-9-3)47(36(28-33)20-10-4)51-43-25-15-13-23-39(43)49(53)41-32-46-42(31-45(41)51)50(54)40-24-14-16-26-44(40)52(46)48-37(21-11-5)29-34(18-8-2)30-38(48)22-12-6/h13-16,23-32H,7-12,17-22H2,1-6H3.
What are the key properties of 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione?
5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 717.01 g/mol, XLogP of 12.32, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(2,4,6-tripropylphenyl)quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 167209555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).