ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene

C47H64 — CID 160542444

IUPACethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene
SMILESCC.CC.CC.CC.CC.CCC(C)C.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C32H22.C5H12.5C2H6/c1-3-11-23(12-4-1)24-19-21-26(22-20-24)32-29-17-9-7-15-27(29)31(25-13-5-2-6-14-25)28-16-8-10-18-30(28)32;1-4-5(2)3;5*1-2/h1-22H;5H,4H2,1-3H3;5*1-2H3
InChIKeyQWYSYACPQCAUHL-UHFFFAOYSA-N
MW629.03 g/mol
LogP16.18
Rot. Bonds4

About ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene

ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene (PubChem CID 160542444) has the molecular formula C47H64 and a molecular weight of 629.03 g/mol. Its IUPAC name is ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene.

Molecular Properties

Compound Nameethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene
PubChem CID160542444
Molecular FormulaC47H64
Molecular Weight629.03 g/mol
Exact Mass628.50
IUPAC Nameethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene
SMILESCC.CC.CC.CC.CC.CCC(C)C.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C32H22.C5H12.5C2H6/c1-3-11-23(12-4-1)24-19-21-26(22-20-24)32-29-17-9-7-15-27(29)31(25-13-5-2-6-14-25)28-16-8-10-18-30(28)32;1-4-5(2)3;5*1-2/h1-22H;5H,4H2,1-3H3;5*1-2H3
InChIKeyQWYSYACPQCAUHL-UHFFFAOYSA-N
XLogP16.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.03
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(4-butan-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 58602181
methane;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 143224896
ethane;2-methylbutane;1-phenyl-4-(4-propylphenyl)benzene
CID 144519167
9-methyl-10-(4-phenylphenyl)anthracene
CID 58820618
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
2-[10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 59583037
9,10-diphenylanthracene;ethane;9-phenyl-10-[(10-phenylanthracen-9-yl)methyl]anthracene
CID 157434861
hydroxy-dimethyl-[4-(10-phenylanthracen-9-yl)phenyl]phosphanium
CID 129174509
9,10-diphenylanthracene;ethane;prop-1-ene
CID 90840257
9,10-diphenylanthracene;ethane;9-methyl-10-phenylanthracene
CID 143856164
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
ethane;5,6,11,12-tetraphenyltetracene
CID 91142519

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene?
The IUPAC name of ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene (CID 160542444) is ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene.
What is the SMILES notation for ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene?
The canonical SMILES for ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene is CC.CC.CC.CC.CC.CCC(C)C.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1.
What is the InChIKey of ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene?
The InChIKey is QWYSYACPQCAUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22.C5H12.5C2H6/c1-3-11-23(12-4-1)24-19-21-26(22-20-24)32-29-17-9-7-15-27(29)31(25-13-5-2-6-14-25)28-16-8-10-18-30(28)32;1-4-5(2)3;5*1-2/h1-22H;5H,4H2,1-3H3;5*1-2H3.
What are the key properties of ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene?
ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene has a molecular weight of 629.03 g/mol, XLogP of 16.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene is sourced from PubChem (CID 160542444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).