9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole

C50H30N2 — CID 101423276

IUPAC9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole
SMILESC(#Cc1cc(C#Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)c2cccccc1-2)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C50H30N2/c1-2-12-41-37(28-22-35-24-30-39(31-25-35)51-47-18-8-4-14-43(47)44-15-5-9-19-48(44)51)34-38(42(41)13-3-1)29-23-36-26-32-40(33-27-36)52-49-20-10-6-16-45(49)46-17-7-11-21-50(46)52/h1-21,24-27,30-34H
InChIKeyRSCJJIFPFVEBEE-UHFFFAOYSA-N
MW658.80 g/mol
LogP11.79
Rot. Bonds2

About 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole

9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole (PubChem CID 101423276) has the molecular formula C50H30N2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole
PubChem CID101423276
Molecular FormulaC50H30N2
Molecular Weight658.80 g/mol
Exact Mass658.24
IUPAC Name9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole
SMILESC(#Cc1cc(C#Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)c2cccccc1-2)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C50H30N2/c1-2-12-41-37(28-22-35-24-30-39(31-25-35)51-47-18-8-4-14-43(47)44-15-5-9-19-48(44)51)34-38(42(41)13-3-1)29-23-36-26-32-40(33-27-36)52-49-20-10-6-16-45(49)46-17-7-11-21-50(46)52/h1-21,24-27,30-34H
InChIKeyRSCJJIFPFVEBEE-UHFFFAOYSA-N
XLogP11.79
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-phenyl-3-(2-phenylethynyl)carbazole
CID 162470888
9-[4-[2-(4-carbazol-9-ylphenyl)ethynyl]phenyl]-2,7-dimethylcarbazole
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9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]carbazole
CID 102501800
3-[4-[4-[2-(4-naphthalen-1-ylphenyl)ethynyl]phenyl]phenyl]-9-phenylcarbazole
CID 129041123
3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole
CID 132541703
1-[4-[2-(4-carbazol-9-ylphenyl)ethynyl]phenyl]ethanone
CID 141209128
9-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041264
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
2-carbazol-9-yl-9-phenylcarbazole
CID 118335086
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
4-[2-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 138708456

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole?
The IUPAC name of 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole (CID 101423276) is 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole is C(#Cc1cc(C#Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)c2cccccc1-2)c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole?
The InChIKey is RSCJJIFPFVEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2/c1-2-12-41-37(28-22-35-24-30-39(31-25-35)51-47-18-8-4-14-43(47)44-15-5-9-19-48(44)51)34-38(42(41)13-3-1)29-23-36-26-32-40(33-27-36)52-49-20-10-6-16-45(49)46-17-7-11-21-50(46)52/h1-21,24-27,30-34H.
What are the key properties of 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole?
9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole has a molecular weight of 658.80 g/mol, XLogP of 11.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole is sourced from PubChem (CID 101423276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).