1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene

C113H72O — CID 155654792

IUPAC1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene
SMILESCc1cccc(-c2cc(-c3ccc(C#Cc4ccccc4)cc3)c(-c3ccc(Oc4ccc(-c5c(-c6ccc(C#Cc7ccccc7)cc6)cc(-c6cccc(C#Cc7ccccc7)c6)c(-c6ccc(C#Cc7ccccc7)cc6)c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)c2-c2ccc(C#Cc3ccccc3)cc2)c1
InChIInChI=1S/C113H72O/c1-81-25-23-41-100(77-81)106-79-104(92-61-53-87(54-62-92)47-43-82-26-9-2-10-27-82)108(112(94-37-19-7-20-38-94)110(106)96-65-57-89(58-66-96)49-45-84-30-13-4-14-31-84)98-69-73-102(74-70-98)114-103-75-71-99(72-76-103)109-105(93-63-55-88(56-64-93)48-44-83-28-11-3-12-29-83)80-107(101-42-24-36-91(78-101)52-51-86-34-17-6-18-35-86)111(113(109)95-39-21-8-22-40-95)97-67-59-90(60-68-97)50-46-85-32-15-5-16-33-85/h2-42,53-80H,1H3
InChIKeySMYGGAWSHITVKR-UHFFFAOYSA-N
MW1445.82 g/mol
LogP27.46
Rot. Bonds12

About 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene

1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene (PubChem CID 155654792) has the molecular formula C113H72O and a molecular weight of 1445.82 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene
PubChem CID155654792
Molecular FormulaC113H72O
Molecular Weight1445.82 g/mol
Exact Mass1444.56
IUPAC Name1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene
SMILESCc1cccc(-c2cc(-c3ccc(C#Cc4ccccc4)cc3)c(-c3ccc(Oc4ccc(-c5c(-c6ccc(C#Cc7ccccc7)cc6)cc(-c6cccc(C#Cc7ccccc7)c6)c(-c6ccc(C#Cc7ccccc7)cc6)c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)c2-c2ccc(C#Cc3ccccc3)cc2)c1
InChIInChI=1S/C113H72O/c1-81-25-23-41-100(77-81)106-79-104(92-61-53-87(54-62-92)47-43-82-26-9-2-10-27-82)108(112(94-37-19-7-20-38-94)110(106)96-65-57-89(58-66-96)49-45-84-30-13-4-14-31-84)98-69-73-102(74-70-98)114-103-75-71-99(72-76-103)109-105(93-63-55-88(56-64-93)48-44-83-28-11-3-12-29-83)80-107(101-42-24-36-91(78-101)52-51-86-34-17-6-18-35-86)111(113(109)95-39-21-8-22-40-95)97-67-59-90(60-68-97)50-46-85-32-15-5-16-33-85/h2-42,53-80H,1H3
InChIKeySMYGGAWSHITVKR-UHFFFAOYSA-N
XLogP27.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001445.82
LogP ≤ 527.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene?
The IUPAC name of 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene (CID 155654792) is 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene.
What is the SMILES notation for 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene?
The canonical SMILES for 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene is Cc1cccc(-c2cc(-c3ccc(C#Cc4ccccc4)cc3)c(-c3ccc(Oc4ccc(-c5c(-c6ccc(C#Cc7ccccc7)cc6)cc(-c6cccc(C#Cc7ccccc7)c6)c(-c6ccc(C#Cc7ccccc7)cc6)c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)c2-c2ccc(C#Cc3ccccc3)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene?
The InChIKey is SMYGGAWSHITVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H72O/c1-81-25-23-41-100(77-81)106-79-104(92-61-53-87(54-62-92)47-43-82-26-9-2-10-27-82)108(112(94-37-19-7-20-38-94)110(106)96-65-57-89(58-66-96)49-45-84-30-13-4-14-31-84)98-69-73-102(74-70-98)114-103-75-71-99(72-76-103)109-105(93-63-55-88(56-64-93)48-44-83-28-11-3-12-29-83)80-107(101-42-24-36-91(78-101)52-51-86-34-17-6-18-35-86)111(113(109)95-39-21-8-22-40-95)97-67-59-90(60-68-97)50-46-85-32-15-5-16-33-85/h2-42,53-80H,1H3.
What are the key properties of 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene?
1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene has a molecular weight of 1445.82 g/mol, XLogP of 27.46, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]-4-[4-[4-[2-phenyl-4-[3-(2-phenylethynyl)phenyl]-3,6-bis[4-(2-phenylethynyl)phenyl]phenyl]phenoxy]phenyl]benzene is sourced from PubChem (CID 155654792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).