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

C50H38N6O5 — CID 145125472

IUPAC2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-c2nnc(-c3cccc(-n4cccc4)c3-n3c4ccc(OC)cc4c4ccc(OC)cc43)o2)cccc1-n1cccc1
InChIInChI=1S/C50H38N6O5/c1-57-31-16-20-41-38(27-31)35-19-15-34(60-4)30-46(35)56(41)48-37(12-10-14-45(48)54-25-7-8-26-54)50-52-51-49(61-50)36-11-9-13-44(53-23-5-6-24-53)47(36)55-42-21-17-32(58-2)28-39(42)40-29-33(59-3)18-22-43(40)55/h5-30H,1-4H3
InChIKeyALACMXQJLOFXKP-UHFFFAOYSA-N
MW802.89 g/mol
LogP11.21
Rot. Bonds10

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

2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole (PubChem CID 145125472) has the molecular formula C50H38N6O5 and a molecular weight of 802.89 g/mol. Its IUPAC name is 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
PubChem CID145125472
Molecular FormulaC50H38N6O5
Molecular Weight802.89 g/mol
Exact Mass802.29
IUPAC Name2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-c2nnc(-c3cccc(-n4cccc4)c3-n3c4ccc(OC)cc4c4ccc(OC)cc43)o2)cccc1-n1cccc1
InChIInChI=1S/C50H38N6O5/c1-57-31-16-20-41-38(27-31)35-19-15-34(60-4)30-46(35)56(41)48-37(12-10-14-45(48)54-25-7-8-26-54)50-52-51-49(61-50)36-11-9-13-44(53-23-5-6-24-53)47(36)55-42-21-17-32(58-2)28-39(42)40-29-33(59-3)18-22-43(40)55/h5-30H,1-4H3
InChIKeyALACMXQJLOFXKP-UHFFFAOYSA-N
XLogP11.21
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

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
2,5-Bis[2-(3,6-dimethoxycarbazol-9-yl)-4-fluorophenyl]-1,3,4-oxadiazole
CID 145125480
2-(4-Aminophenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;6-(difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 158291001
6-(2,2-Difluoroethyl)-1-(difluoromethyl)indole-3-carbonitrile;ethyl 5-(difluoromethoxy)-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 160004022
6-(Difluoromethoxy)-1-(difluoromethyl)indole-3-carbonitrile;5-(difluoromethoxy)-3-(1-ethoxyethenyl)-1-(4-methoxyphenyl)-2-methylindole;6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile;2-ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 161344472
N-(3-methoxyphenyl)-2-(3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl)acetamide
CID 42111240
2-Ethyl-5-(1-ethyl-6-methoxyindol-3-yl)-1,3,4-oxadiazole
CID 11565281
8-[3-[3-[9-[3-(9-Phenylcarbazol-3-yl)phenyl]carbazol-3-yl]oxycarbazol-9-yl]phenyl]-[1]benzofuro[3,2-c]pyridine
CID 89850074
2-(3,6-dimethoxycarbazol-9-yl)-3-[5-[2-(3,6-dimethoxycarbazol-9-yl)-3-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
CID 122432538
2-[6-(3,6-Dimethoxycarbazol-9-yl)-5-methylcyclohexa-1,5-dien-1-yl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-methylphenyl]-1,3,4-oxadiazole
CID 122432544

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole (CID 145125472) is 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-c2nnc(-c3cccc(-n4cccc4)c3-n3c4ccc(OC)cc4c4ccc(OC)cc43)o2)cccc1-n1cccc1.
What is the InChIKey of 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The InChIKey is ALACMXQJLOFXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N6O5/c1-57-31-16-20-41-38(27-31)35-19-15-34(60-4)30-46(35)56(41)48-37(12-10-14-45(48)54-25-7-8-26-54)50-52-51-49(61-50)36-11-9-13-44(53-23-5-6-24-53)47(36)55-42-21-17-32(58-2)28-39(42)40-29-33(59-3)18-22-43(40)55/h5-30H,1-4H3.
What are the key properties of 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole has a molecular weight of 802.89 g/mol, XLogP of 11.21, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-5-[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 145125472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).