3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole

C48H32N2O2 — CID 132541703

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole
SMILESCOc1ccc(C#Cc2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4cc(C#Cc5ccc(OC)cc5)ccc43)cc2)cc1
InChIInChI=1S/C48H32N2O2/c1-51-39-25-15-33(16-26-39)11-13-35-19-29-47-43(31-35)41-7-3-5-9-45(41)49(47)37-21-23-38(24-22-37)50-46-10-6-4-8-42(46)44-32-36(20-30-48(44)50)14-12-34-17-27-40(52-2)28-18-34/h3-10,15-32H,1-2H3
InChIKeyBIMIKQOYFJXDII-UHFFFAOYSA-N
MW668.80 g/mol
LogP10.70
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole

3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole (PubChem CID 132541703) has the molecular formula C48H32N2O2 and a molecular weight of 668.80 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole
PubChem CID132541703
Molecular FormulaC48H32N2O2
Molecular Weight668.80 g/mol
Exact Mass668.25
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole
SMILESCOc1ccc(C#Cc2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4cc(C#Cc5ccc(OC)cc5)ccc43)cc2)cc1
InChIInChI=1S/C48H32N2O2/c1-51-39-25-15-33(16-26-39)11-13-35-19-29-47-43(31-35)41-7-3-5-9-45(41)49(47)37-21-23-38(24-22-37)50-46-10-6-4-8-42(46)44-32-36(20-30-48(44)50)14-12-34-17-27-40(52-2)28-18-34/h3-10,15-32H,1-2H3
InChIKeyBIMIKQOYFJXDII-UHFFFAOYSA-N
XLogP10.70
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 510.70
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

9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]carbazole
CID 102501800
9-phenyl-3-(2-phenylethynyl)carbazole
CID 162470888
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910
3,6-dimethoxy-9-[4-[4-(3-methoxycarbazol-9-yl)phenyl]sulfanylphenyl]carbazole
CID 144918544
9-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethenyl]carbazole
CID 54402774
2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]ethynamine
CID 144963426
9-[4-[2-(4-carbazol-9-ylphenyl)ethynyl]phenyl]-2,7-dimethylcarbazole
CID 58771348
9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
[6-carbazol-9-yl-9-(4-methoxyphenyl)carbazol-3-yl]boronic acid
CID 140873138
9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole
CID 101423276
2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile
CID 126727996
4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde
CID 46211216

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole (CID 132541703) is 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole is COc1ccc(C#Cc2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4cc(C#Cc5ccc(OC)cc5)ccc43)cc2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole?
The InChIKey is BIMIKQOYFJXDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2O2/c1-51-39-25-15-33(16-26-39)11-13-35-19-29-47-43(31-35)41-7-3-5-9-45(41)49(47)37-21-23-38(24-22-37)50-46-10-6-4-8-42(46)44-32-36(20-30-48(44)50)14-12-34-17-27-40(52-2)28-18-34/h3-10,15-32H,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole?
3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole has a molecular weight of 668.80 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole is sourced from PubChem (CID 132541703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).