9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene

C58H54O3 — CID 132991821

IUPAC9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene
SMILESCCCCOc1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c(OCCCC)c1OCCCC
InChIInChI=1S/C58H54O3/c1-4-7-36-59-56-50(54-46-32-20-16-28-42(46)52(40-24-12-10-13-25-40)43-29-17-21-33-47(43)54)39-51(57(60-37-8-5-2)58(56)61-38-9-6-3)55-48-34-22-18-30-44(48)53(41-26-14-11-15-27-41)45-31-19-23-35-49(45)55/h10-35,39H,4-9,36-38H2,1-3H3
InChIKeyDEEPFCPPWSOIJH-UHFFFAOYSA-N
MW799.07 g/mol
LogP16.50
Rot. Bonds16

About 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene

9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene (PubChem CID 132991821) has the molecular formula C58H54O3 and a molecular weight of 799.07 g/mol. Its IUPAC name is 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene.

Molecular Properties

Compound Name9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene
PubChem CID132991821
Molecular FormulaC58H54O3
Molecular Weight799.07 g/mol
Exact Mass798.41
IUPAC Name9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene
SMILESCCCCOc1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c(OCCCC)c1OCCCC
InChIInChI=1S/C58H54O3/c1-4-7-36-59-56-50(54-46-32-20-16-28-42(46)52(40-24-12-10-13-25-40)43-29-17-21-33-47(43)54)39-51(57(60-37-8-5-2)58(56)61-38-9-6-3)55-48-34-22-18-30-44(48)53(41-26-14-11-15-27-41)45-31-19-23-35-49(45)55/h10-35,39H,4-9,36-38H2,1-3H3
InChIKeyDEEPFCPPWSOIJH-UHFFFAOYSA-N
XLogP16.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.07
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene?
The IUPAC name of 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene (CID 132991821) is 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene.
What is the SMILES notation for 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene?
The canonical SMILES for 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene is CCCCOc1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c(OCCCC)c1OCCCC.
What is the InChIKey of 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene?
The InChIKey is DEEPFCPPWSOIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54O3/c1-4-7-36-59-56-50(54-46-32-20-16-28-42(46)52(40-24-12-10-13-25-40)43-29-17-21-33-47(43)54)39-51(57(60-37-8-5-2)58(56)61-38-9-6-3)55-48-34-22-18-30-44(48)53(41-26-14-11-15-27-41)45-31-19-23-35-49(45)55/h10-35,39H,4-9,36-38H2,1-3H3.
What are the key properties of 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene?
9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene has a molecular weight of 799.07 g/mol, XLogP of 16.50, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene is sourced from PubChem (CID 132991821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).