4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol

C46H45NO — CID 150598990

IUPAC4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol
SMILESCCCCCCCCCCCc1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(O)cc4)c4ccccc34)cc2)c2ccccc2n1
InChIInChI=1S/C46H45NO/c1-2-3-4-5-6-7-8-9-10-17-36-32-43(38-18-15-16-23-44(38)47-36)33-24-26-34(27-25-33)45-39-19-11-13-21-41(39)46(35-28-30-37(48)31-29-35)42-22-14-12-20-40(42)45/h11-16,18-32,48H,2-10,17H2,1H3
InChIKeyIRLQXBNYTPJBFI-UHFFFAOYSA-N
MW627.87 g/mol
LogP13.32
Rot. Bonds13

About 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol

4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol (PubChem CID 150598990) has the molecular formula C46H45NO and a molecular weight of 627.87 g/mol. Its IUPAC name is 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol.

Molecular Properties

Compound Name4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol
PubChem CID150598990
Molecular FormulaC46H45NO
Molecular Weight627.87 g/mol
Exact Mass627.35
IUPAC Name4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol
SMILESCCCCCCCCCCCc1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(O)cc4)c4ccccc34)cc2)c2ccccc2n1
InChIInChI=1S/C46H45NO/c1-2-3-4-5-6-7-8-9-10-17-36-32-43(38-18-15-16-23-44(38)47-36)33-24-26-34(27-25-33)45-39-19-11-13-21-41(39)46(35-28-30-37(48)31-29-35)42-22-14-12-20-40(42)45/h11-16,18-32,48H,2-10,17H2,1H3
InChIKeyIRLQXBNYTPJBFI-UHFFFAOYSA-N
XLogP13.32
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 513.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol?
The IUPAC name of 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol (CID 150598990) is 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol.
What is the SMILES notation for 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol?
The canonical SMILES for 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol is CCCCCCCCCCCc1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(O)cc4)c4ccccc34)cc2)c2ccccc2n1.
What is the InChIKey of 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol?
The InChIKey is IRLQXBNYTPJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45NO/c1-2-3-4-5-6-7-8-9-10-17-36-32-43(38-18-15-16-23-44(38)47-36)33-24-26-34(27-25-33)45-39-19-11-13-21-41(39)46(35-28-30-37(48)31-29-35)42-22-14-12-20-40(42)45/h11-16,18-32,48H,2-10,17H2,1H3.
What are the key properties of 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol?
4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol has a molecular weight of 627.87 g/mol, XLogP of 13.32, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-(2-undecylquinolin-4-yl)phenyl]anthracen-9-yl]phenol is sourced from PubChem (CID 150598990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).