1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene

C48H34O4 — CID 102282889

IUPAC1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cc(C#Cc3ccc(OC)cc3)cc(-c3cc(C#Cc4ccc(OC)cc4)cc(C#Cc4ccc(OC)cc4)c3)c2)cc1
InChIInChI=1S/C48H34O4/c1-49-45-21-13-35(14-22-45)5-9-39-29-40(10-6-36-15-23-46(50-2)24-16-36)32-43(31-39)44-33-41(11-7-37-17-25-47(51-3)26-18-37)30-42(34-44)12-8-38-19-27-48(52-4)28-20-38/h13-34H,1-4H3
InChIKeyHNMMFVCYOHFGQN-UHFFFAOYSA-N
MW674.80 g/mol
LogP8.99
Rot. Bonds5

About 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene

1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene (PubChem CID 102282889) has the molecular formula C48H34O4 and a molecular weight of 674.80 g/mol. Its IUPAC name is 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
PubChem CID102282889
Molecular FormulaC48H34O4
Molecular Weight674.80 g/mol
Exact Mass674.25
IUPAC Name1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cc(C#Cc3ccc(OC)cc3)cc(-c3cc(C#Cc4ccc(OC)cc4)cc(C#Cc4ccc(OC)cc4)c3)c2)cc1
InChIInChI=1S/C48H34O4/c1-49-45-21-13-35(14-22-45)5-9-39-29-40(10-6-36-15-23-46(50-2)24-16-36)32-43(31-39)44-33-41(11-7-37-17-25-47(51-3)26-18-37)30-42(34-44)12-8-38-19-27-48(52-4)28-20-38/h13-34H,1-4H3
InChIKeyHNMMFVCYOHFGQN-UHFFFAOYSA-N
XLogP8.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrakis(4-methoxyphenyl)-3,4,7,8-tetrakis[2-(4-methoxyphenyl)ethynyl]cycloocta-1,3,5,7-tetraene
CID 101073094
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
CID 59698412
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene
CID 12890659
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one
CID 102256695

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene (CID 102282889) is 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene is COc1ccc(C#Cc2cc(C#Cc3ccc(OC)cc3)cc(-c3cc(C#Cc4ccc(OC)cc4)cc(C#Cc4ccc(OC)cc4)c3)c2)cc1.
What is the InChIKey of 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene?
The InChIKey is HNMMFVCYOHFGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34O4/c1-49-45-21-13-35(14-22-45)5-9-39-29-40(10-6-36-15-23-46(50-2)24-16-36)32-43(31-39)44-33-41(11-7-37-17-25-47(51-3)26-18-37)30-42(34-44)12-8-38-19-27-48(52-4)28-20-38/h13-34H,1-4H3.
What are the key properties of 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene?
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene has a molecular weight of 674.80 g/mol, XLogP of 8.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 102282889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).