2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole

C42H28F4N4O5 — CID 145125478

IUPAC2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(F)c(F)cc1-c1nnc(-c2cc(F)c(F)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C42H28F4N4O5/c1-51-21-5-9-35-25(13-21)26-14-22(52-2)6-10-36(26)49(35)39-19-33(45)31(43)17-29(39)41-47-48-42(55-41)30-18-32(44)34(46)20-40(30)50-37-11-7-23(53-3)15-27(37)28-16-24(54-4)8-12-38(28)50/h5-20H,1-4H3
InChIKeyXXGZFYLKWRORSB-UHFFFAOYSA-N
MW744.70 g/mol
LogP10.19
Rot. Bonds8

About 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole

2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole (PubChem CID 145125478) has the molecular formula C42H28F4N4O5 and a molecular weight of 744.70 g/mol. Its IUPAC name is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole
PubChem CID145125478
Molecular FormulaC42H28F4N4O5
Molecular Weight744.70 g/mol
Exact Mass744.20
IUPAC Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(F)c(F)cc1-c1nnc(-c2cc(F)c(F)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C42H28F4N4O5/c1-51-21-5-9-35-25(13-21)26-14-22(52-2)6-10-36(26)49(35)39-19-33(45)31(43)17-29(39)41-47-48-42(55-41)30-18-32(44)34(46)20-40(30)50-37-11-7-23(53-3)15-27(37)28-16-24(54-4)8-12-38(28)50/h5-20H,1-4H3
InChIKeyXXGZFYLKWRORSB-UHFFFAOYSA-N
XLogP10.19
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.70
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2-Fluoro-9-methoxy-11-phenylindolo[1,2-b]cinnolin-12-yl)-phenylmethanone
CID 162409807
2,5-Bis(2-(9h-carbazole-9-yl)phenyl)-1,3,4-oxadiazole
CID 102521602
2,6-Bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid
CID 69487561
2-[6-Fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanoic acid
CID 87895125
2,5-Bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole
CID 122432537
2,5-Bis[2-(3,6-dimethoxycarbazol-9-yl)-6-fluorophenyl]-1,3,4-oxadiazole
CID 122432540
2,5-Bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole
CID 145125480
5-[(1-benzoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-(trifluoromethyl)-4H-pyrazol-3-one
CID 145823795
5-[(1-benzoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 153707450
2-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 136237495
5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one;5-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 157836247
5-[(1-butanoyl-5-methoxy-2-methylindol-3-yl)methyl]-2-cyclohexyl-4H-pyrazol-3-one;5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 159552067

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole (CID 145125478) is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(F)c(F)cc1-c1nnc(-c2cc(F)c(F)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1.
What is the InChIKey of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole?
The InChIKey is XXGZFYLKWRORSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28F4N4O5/c1-51-21-5-9-35-25(13-21)26-14-22(52-2)6-10-36(26)49(35)39-19-33(45)31(43)17-29(39)41-47-48-42(55-41)30-18-32(44)34(46)20-40(30)50-37-11-7-23(53-3)15-27(37)28-16-24(54-4)8-12-38(28)50/h5-20H,1-4H3.
What are the key properties of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole?
2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole has a molecular weight of 744.70 g/mol, XLogP of 10.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4,5-difluorophenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 145125478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).