11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one

C39H31NO — CID 102307137

IUPAC11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
SMILESCC(C)(C)c1ccc2c(=O)n3c(-c4ccccc4)c(-c4ccccc4)c4ccccc4c3c(-c3ccccc3)c2c1
InChIInChI=1S/C39H31NO/c1-39(2,3)29-23-24-32-33(25-29)35(27-17-9-5-10-18-27)37-31-22-14-13-21-30(31)34(26-15-7-4-8-16-26)36(40(37)38(32)41)28-19-11-6-12-20-28/h4-25H,1-3H3
InChIKeyZKMNRTNLDMVMGB-UHFFFAOYSA-N
MW529.68 g/mol
LogP9.90
Rot. Bonds3

About 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one

11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 102307137) has the molecular formula C39H31NO and a molecular weight of 529.68 g/mol. Its IUPAC name is 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID102307137
Molecular FormulaC39H31NO
Molecular Weight529.68 g/mol
Exact Mass529.24
IUPAC Name11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
SMILESCC(C)(C)c1ccc2c(=O)n3c(-c4ccccc4)c(-c4ccccc4)c4ccccc4c3c(-c3ccccc3)c2c1
InChIInChI=1S/C39H31NO/c1-39(2,3)29-23-24-32-33(25-29)35(27-17-9-5-10-18-27)37-31-22-14-13-21-30(31)34(26-15-7-4-8-16-26)36(40(37)38(32)41)28-19-11-6-12-20-28/h4-25H,1-3H3
InChIKeyZKMNRTNLDMVMGB-UHFFFAOYSA-N
XLogP9.90
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
CID 164913433
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
2-tert-butyl-9,10-bis(3-phenylphenyl)anthracene
CID 58672219
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
9-[4-(2-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 58991757
6-tert-butyl-1-methyl-2,3-diphenylquinolin-4-one
CID 166440021
2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene;ethane;ethene
CID 162739404
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione
CID 132564351
4-[4-[2-tert-butyl-10-(4-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 58568828
6-tert-butyl-3,4-diphenylnaphthalen-1-ol
CID 138969967

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one (CID 102307137) is 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one is CC(C)(C)c1ccc2c(=O)n3c(-c4ccccc4)c(-c4ccccc4)c4ccccc4c3c(-c3ccccc3)c2c1.
What is the InChIKey of 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is ZKMNRTNLDMVMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31NO/c1-39(2,3)29-23-24-32-33(25-29)35(27-17-9-5-10-18-27)37-31-22-14-13-21-30(31)34(26-15-7-4-8-16-26)36(40(37)38(32)41)28-19-11-6-12-20-28/h4-25H,1-3H3.
What are the key properties of 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one?
11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 529.68 g/mol, XLogP of 9.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 102307137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).