9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene

C36H28 — CID 58730027

IUPAC9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene
SMILESCC(C)(C)c1ccc(-c2c3ccccc3c(C#Cc3ccc4ccccc4c3)c3ccccc23)cc1
InChIInChI=1S/C36H28/c1-36(2,3)29-21-19-27(20-22-29)35-33-14-8-6-12-30(33)32(31-13-7-9-15-34(31)35)23-17-25-16-18-26-10-4-5-11-28(26)24-25/h4-16,18-22,24H,1-3H3
InChIKeyZFINQXUEFVRKNX-UHFFFAOYSA-N
MW460.62 g/mol
LogP9.51
Rot. Bonds1

About 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene

9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene (PubChem CID 58730027) has the molecular formula C36H28 and a molecular weight of 460.62 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene
PubChem CID58730027
Molecular FormulaC36H28
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene
SMILESCC(C)(C)c1ccc(-c2c3ccccc3c(C#Cc3ccc4ccccc4c3)c3ccccc23)cc1
InChIInChI=1S/C36H28/c1-36(2,3)29-21-19-27(20-22-29)35-33-14-8-6-12-30(33)32(31-13-7-9-15-34(31)35)23-17-25-16-18-26-10-4-5-11-28(26)24-25/h4-16,18-22,24H,1-3H3
InChIKeyZFINQXUEFVRKNX-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
9-(4-tert-butylphenyl)-10-[6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 58590190
9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene
CID 58730020
9-[9-(4-tert-butylphenyl)-6-carbazol-9-yl-10-naphthalen-2-ylanthracen-2-yl]carbazole
CID 59220991
4-[7-[10-(4-tert-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine
CID 88554710
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
2,6-ditert-butyl-9-(4-naphthalen-2-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58830813
2-[2-(4-tert-butylphenyl)phenyl]-9,10-bis(3-naphthalen-2-ylphenyl)anthracene
CID 23154901
3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline
CID 58730024
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457
2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene
CID 155766410

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene?
The IUPAC name of 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene (CID 58730027) is 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene.
What is the SMILES notation for 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene?
The canonical SMILES for 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene is CC(C)(C)c1ccc(-c2c3ccccc3c(C#Cc3ccc4ccccc4c3)c3ccccc23)cc1.
What is the InChIKey of 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene?
The InChIKey is ZFINQXUEFVRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28/c1-36(2,3)29-21-19-27(20-22-29)35-33-14-8-6-12-30(33)32(31-13-7-9-15-34(31)35)23-17-25-16-18-26-10-4-5-11-28(26)24-25/h4-16,18-22,24H,1-3H3.
What are the key properties of 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene?
9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene has a molecular weight of 460.62 g/mol, XLogP of 9.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene is sourced from PubChem (CID 58730027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).