1,2,7-tris(2-phenylethynyl)naphthalene

C34H20 — CID 86009287

IUPAC1,2,7-tris(2-phenylethynyl)naphthalene
SMILESC(#Cc1ccc2ccc(C#Cc3ccccc3)c(C#Cc3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C34H20/c1-4-10-27(11-5-1)16-17-30-19-22-32-24-23-31(21-18-28-12-6-2-7-13-28)33(34(32)26-30)25-20-29-14-8-3-9-15-29/h1-15,19,22-24,26H
InChIKeyJTBDVZUKNMQOPS-UHFFFAOYSA-N
MW428.53 g/mol
LogP7.04
Rot. Bonds

About 1,2,7-tris(2-phenylethynyl)naphthalene

1,2,7-tris(2-phenylethynyl)naphthalene (PubChem CID 86009287) has the molecular formula C34H20 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1,2,7-tris(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name1,2,7-tris(2-phenylethynyl)naphthalene
PubChem CID86009287
Molecular FormulaC34H20
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name1,2,7-tris(2-phenylethynyl)naphthalene
SMILESC(#Cc1ccc2ccc(C#Cc3ccccc3)c(C#Cc3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C34H20/c1-4-10-27(11-5-1)16-17-30-19-22-32-24-23-31(21-18-28-12-6-2-7-13-28)33(34(32)26-30)25-20-29-14-8-3-9-15-29/h1-15,19,22-24,26H
InChIKeyJTBDVZUKNMQOPS-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethynyl)anthracene
CID 143875510
2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene
CID 122229188
2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 102474675
2,8-bis(2-phenylethynyl)dibenzofuran
CID 5038015
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline
CID 86012881
9-(2-phenylethynyl)phenanthrene
CID 71412367

Frequently Asked Questions

What is the IUPAC name of 1,2,7-tris(2-phenylethynyl)naphthalene?
The IUPAC name of 1,2,7-tris(2-phenylethynyl)naphthalene (CID 86009287) is 1,2,7-tris(2-phenylethynyl)naphthalene.
What is the SMILES notation for 1,2,7-tris(2-phenylethynyl)naphthalene?
The canonical SMILES for 1,2,7-tris(2-phenylethynyl)naphthalene is C(#Cc1ccc2ccc(C#Cc3ccccc3)c(C#Cc3ccccc3)c2c1)c1ccccc1.
What is the InChIKey of 1,2,7-tris(2-phenylethynyl)naphthalene?
The InChIKey is JTBDVZUKNMQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20/c1-4-10-27(11-5-1)16-17-30-19-22-32-24-23-31(21-18-28-12-6-2-7-13-28)33(34(32)26-30)25-20-29-14-8-3-9-15-29/h1-15,19,22-24,26H.
What are the key properties of 1,2,7-tris(2-phenylethynyl)naphthalene?
1,2,7-tris(2-phenylethynyl)naphthalene has a molecular weight of 428.53 g/mol, XLogP of 7.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-tris(2-phenylethynyl)naphthalene is sourced from PubChem (CID 86009287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).