2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole

C70H81N3O5 — CID 88854094

IUPAC2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCCOc1cc(-c2ccc(-c3nnc(-c4ccc(-c5cc(OCCCCCC)c(-c6ccc7c(c6)c6cc(C)ccc6n7-c6ccccc6)cc5OCCCCCC)cc4)o3)cc2)c(OCCCCCC)cc1C
InChIInChI=1S/C70H81N3O5/c1-7-11-15-22-40-74-65-47-58(66(45-51(65)6)75-41-23-16-12-8-2)52-29-33-54(34-30-52)69-71-72-70(78-69)55-35-31-53(32-36-55)59-48-68(77-43-25-18-14-10-4)60(49-67(59)76-42-24-17-13-9-3)56-37-39-64-62(46-56)61-44-50(5)28-38-63(61)73(64)57-26-20-19-21-27-57/h19-21,26-39,44-49H,7-18,22-25,40-43H2,1-6H3
InChIKeyLSYYMWFMRDKGSF-UHFFFAOYSA-N
MW1044.43 g/mol
LogP19.95
Rot. Bonds30

About 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole

2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole (PubChem CID 88854094) has the molecular formula C70H81N3O5 and a molecular weight of 1044.43 g/mol. Its IUPAC name is 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole
PubChem CID88854094
Molecular FormulaC70H81N3O5
Molecular Weight1044.43 g/mol
Exact Mass1043.62
IUPAC Name2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCCOc1cc(-c2ccc(-c3nnc(-c4ccc(-c5cc(OCCCCCC)c(-c6ccc7c(c6)c6cc(C)ccc6n7-c6ccccc6)cc5OCCCCCC)cc4)o3)cc2)c(OCCCCCC)cc1C
InChIInChI=1S/C70H81N3O5/c1-7-11-15-22-40-74-65-47-58(66(45-51(65)6)75-41-23-16-12-8-2)52-29-33-54(34-30-52)69-71-72-70(78-69)55-35-31-53(32-36-55)59-48-68(77-43-25-18-14-10-4)60(49-67(59)76-42-24-17-13-9-3)56-37-39-64-62(46-56)61-44-50(5)28-38-63(61)73(64)57-26-20-19-21-27-57/h19-21,26-39,44-49H,7-18,22-25,40-43H2,1-6H3
InChIKeyLSYYMWFMRDKGSF-UHFFFAOYSA-N
XLogP19.95
TPSA80.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.43
LogP ≤ 519.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole;N-[4-[2-[4-[2-[4-(N-[4-[4-[4-[5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dihexoxyphenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-phenylaniline;N-[4-[4-(N-[4-[4-[4-[5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dihexoxyphenyl]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 159970224
3-[6-(5-decoxy-2-methoxy-4-methylphenyl)-9-decyl-2-methoxycarbazol-3-yl]-9-decyl-2-methoxy-6-methylcarbazole
CID 59831059
2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 20764472
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
2-[4-[2-[2-[6-(4-naphthalen-1-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59228335
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
2-[4-(3,6-dinaphthalen-1-ylcarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59445184
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
2-phenyl-5-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1,3,4-oxadiazole
CID 59489385

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole (CID 88854094) is 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole is CCCCCCOc1cc(-c2ccc(-c3nnc(-c4ccc(-c5cc(OCCCCCC)c(-c6ccc7c(c6)c6cc(C)ccc6n7-c6ccccc6)cc5OCCCCCC)cc4)o3)cc2)c(OCCCCCC)cc1C.
What is the InChIKey of 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is LSYYMWFMRDKGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H81N3O5/c1-7-11-15-22-40-74-65-47-58(66(45-51(65)6)75-41-23-16-12-8-2)52-29-33-54(34-30-52)69-71-72-70(78-69)55-35-31-53(32-36-55)59-48-68(77-43-25-18-14-10-4)60(49-67(59)76-42-24-17-13-9-3)56-37-39-64-62(46-56)61-44-50(5)28-38-63(61)73(64)57-26-20-19-21-27-57/h19-21,26-39,44-49H,7-18,22-25,40-43H2,1-6H3.
What are the key properties of 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole?
2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 1044.43 g/mol, XLogP of 19.95, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 88854094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).