2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene

C60H36 — CID 122229188

IUPAC2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene
SMILESC(#Cc1c(-c2cc(-c3ccc4ccccc4c3C#Cc3ccccc3)cc(-c3ccc4ccccc4c3C#Cc3ccccc3)c2)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C60H36/c1-4-16-43(17-5-1)28-34-58-52-25-13-10-22-46(52)31-37-55(58)49-40-50(56-38-32-47-23-11-14-26-53(47)59(56)35-29-44-18-6-2-7-19-44)42-51(41-49)57-39-33-48-24-12-15-27-54(48)60(57)36-30-45-20-8-3-9-21-45/h1-27,31-33,37-42H
InChIKeyZIGWVRGVSVXVMO-UHFFFAOYSA-N
MW756.95 g/mol
LogP14.35
Rot. Bonds3

About 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene

2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene (PubChem CID 122229188) has the molecular formula C60H36 and a molecular weight of 756.95 g/mol. Its IUPAC name is 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene
PubChem CID122229188
Molecular FormulaC60H36
Molecular Weight756.95 g/mol
Exact Mass756.28
IUPAC Name2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene
SMILESC(#Cc1c(-c2cc(-c3ccc4ccccc4c3C#Cc3ccccc3)cc(-c3ccc4ccccc4c3C#Cc3ccccc3)c2)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C60H36/c1-4-16-43(17-5-1)28-34-58-52-25-13-10-22-46(52)31-37-55(58)49-40-50(56-38-32-47-23-11-14-26-53(47)59(56)35-29-44-18-6-2-7-19-44)42-51(41-49)57-39-33-48-24-12-15-27-54(48)60(57)36-30-45-20-8-3-9-21-45/h1-27,31-33,37-42H
InChIKeyZIGWVRGVSVXVMO-UHFFFAOYSA-N
XLogP14.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 514.35
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

57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne
CID 101404037
9-(2-phenylethynyl)phenanthrene
CID 71412367
1,2,7-tris(2-phenylethynyl)naphthalene
CID 86009287
3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene
CID 101205500
2-(2-ethynylphenyl)-1-[2-[2-(2-ethynylphenyl)phenyl]ethynyl]naphthalene
CID 102492748
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
9-naphthalen-1-yl-10-[2-(3-phenylphenyl)ethynyl]anthracene
CID 58730017
2-[3,5-bis(1-bromonaphthalen-2-yl)phenyl]-1-bromonaphthalene
CID 71484457
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
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene
CID 134958279
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene?
The IUPAC name of 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene (CID 122229188) is 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene.
What is the SMILES notation for 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene?
The canonical SMILES for 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene is C(#Cc1c(-c2cc(-c3ccc4ccccc4c3C#Cc3ccccc3)cc(-c3ccc4ccccc4c3C#Cc3ccccc3)c2)ccc2ccccc12)c1ccccc1.
What is the InChIKey of 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene?
The InChIKey is ZIGWVRGVSVXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36/c1-4-16-43(17-5-1)28-34-58-52-25-13-10-22-46(52)31-37-55(58)49-40-50(56-38-32-47-23-11-14-26-53(47)59(56)35-29-44-18-6-2-7-19-44)42-51(41-49)57-39-33-48-24-12-15-27-54(48)60(57)36-30-45-20-8-3-9-21-45/h1-27,31-33,37-42H.
What are the key properties of 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene?
2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene has a molecular weight of 756.95 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene is sourced from PubChem (CID 122229188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).