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

C42H30F2N4O5 — CID 145125480

IUPAC2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(F)ccc1-c1nnc(-c2ccc(F)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C42H30F2N4O5/c1-49-25-7-13-35-31(19-25)32-20-26(50-2)8-14-36(32)47(35)39-17-23(43)5-11-29(39)41-45-46-42(53-41)30-12-6-24(44)18-40(30)48-37-15-9-27(51-3)21-33(37)34-22-28(52-4)10-16-38(34)48/h5-22H,1-4H3
InChIKeySMXCYHZHYYIRNI-UHFFFAOYSA-N
MW708.72 g/mol
LogP9.91
Rot. Bonds8

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

2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole (PubChem CID 145125480) has the molecular formula C42H30F2N4O5 and a molecular weight of 708.72 g/mol. Its IUPAC name is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole
PubChem CID145125480
Molecular FormulaC42H30F2N4O5
Molecular Weight708.72 g/mol
Exact Mass708.22
IUPAC Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(F)ccc1-c1nnc(-c2ccc(F)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C42H30F2N4O5/c1-49-25-7-13-35-31(19-25)32-20-26(50-2)8-14-36(32)47(35)39-17-23(43)5-11-29(39)41-45-46-42(53-41)30-12-6-24(44)18-40(30)48-37-15-9-27(51-3)21-33(37)34-22-28(52-4)10-16-38(34)48/h5-22H,1-4H3
InChIKeySMXCYHZHYYIRNI-UHFFFAOYSA-N
XLogP9.91
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.72
LogP ≤ 59.91
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
2,5-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)-4,5-difluorophenyl]-1,3,4-oxadiazole
CID 145125478
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
5-[[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 153707452
14-[(2E,4Z)-4,6-bis(2-fluorophenyl)-3-methyl-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)hepta-2,4,6-trien-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 173829145
14-[(2E,4E)-4,6-bis(3-fluorophenyl)-3-methyl-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)hepta-2,4,6-trien-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 173829158
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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole (CID 145125480) is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(F)ccc1-c1nnc(-c2ccc(F)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1.
What is the InChIKey of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole?
The InChIKey is SMXCYHZHYYIRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F2N4O5/c1-49-25-7-13-35-31(19-25)32-20-26(50-2)8-14-36(32)47(35)39-17-23(43)5-11-29(39)41-45-46-42(53-41)30-12-6-24(44)18-40(30)48-37-15-9-27(51-3)21-33(37)34-22-28(52-4)10-16-38(34)48/h5-22H,1-4H3.
What are the key properties of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole?
2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole has a molecular weight of 708.72 g/mol, XLogP of 9.91, 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-fluorophenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 145125480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).