2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole

C63H63N5OS — CID 23522294

IUPAC2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCc1ccc(-c2nnc(-c3ccc(-c4ccc(C(CC)CC(CCC(C)n5c6ccccc6c6ccccc65)c5ccc(-c6nnc(-c7ccccc7)s6)cc5)cc4)cc3)o2)cc1
InChIInChI=1S/C63H63N5OS/c1-4-6-7-8-9-11-18-45-26-29-51(30-27-45)60-64-65-61(69-60)52-39-35-49(36-40-52)48-33-31-47(32-34-48)46(5-2)43-55(28-25-44(3)68-58-23-16-14-21-56(58)57-22-15-17-24-59(57)68)50-37-41-54(42-38-50)63-67-66-62(70-63)53-19-12-10-13-20-53/h10,12-17,19-24,26-27,29-42,44,46,55H,4-9,11,18,25,28,43H2,1-3H3
InChIKeyWSQYFJWJUBWXIW-UHFFFAOYSA-N
MW938.30 g/mol
LogP17.98
Rot. Bonds21

About 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole

2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole (PubChem CID 23522294) has the molecular formula C63H63N5OS and a molecular weight of 938.30 g/mol. Its IUPAC name is 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
PubChem CID23522294
Molecular FormulaC63H63N5OS
Molecular Weight938.30 g/mol
Exact Mass937.48
IUPAC Name2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCc1ccc(-c2nnc(-c3ccc(-c4ccc(C(CC)CC(CCC(C)n5c6ccccc6c6ccccc65)c5ccc(-c6nnc(-c7ccccc7)s6)cc5)cc4)cc3)o2)cc1
InChIInChI=1S/C63H63N5OS/c1-4-6-7-8-9-11-18-45-26-29-51(30-27-45)60-64-65-61(69-60)52-39-35-49(36-40-52)48-33-31-47(32-34-48)46(5-2)43-55(28-25-44(3)68-58-23-16-14-21-56(58)57-22-15-17-24-59(57)68)50-37-41-54(42-38-50)63-67-66-62(70-63)53-19-12-10-13-20-53/h10,12-17,19-24,26-27,29-42,44,46,55H,4-9,11,18,25,28,43H2,1-3H3
InChIKeyWSQYFJWJUBWXIW-UHFFFAOYSA-N
XLogP17.98
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.30
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole (CID 23522294) is 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole is CCCCCCCCc1ccc(-c2nnc(-c3ccc(-c4ccc(C(CC)CC(CCC(C)n5c6ccccc6c6ccccc65)c5ccc(-c6nnc(-c7ccccc7)s6)cc5)cc4)cc3)o2)cc1.
What is the InChIKey of 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?
The InChIKey is WSQYFJWJUBWXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63N5OS/c1-4-6-7-8-9-11-18-45-26-29-51(30-27-45)60-64-65-61(69-60)52-39-35-49(36-40-52)48-33-31-47(32-34-48)46(5-2)43-55(28-25-44(3)68-58-23-16-14-21-56(58)57-22-15-17-24-59(57)68)50-37-41-54(42-38-50)63-67-66-62(70-63)53-19-12-10-13-20-53/h10,12-17,19-24,26-27,29-42,44,46,55H,4-9,11,18,25,28,43H2,1-3H3.
What are the key properties of 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole?
2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole has a molecular weight of 938.30 g/mol, XLogP of 17.98, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[8-carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 23522294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).