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

C44H38N4O5 — CID 122432544

IUPAC2-[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
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2C1=C(C)CCC=C1c1nnc(-c2cccc(C)c2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C44H38N4O5/c1-25-9-7-11-31(41(25)47-37-17-13-27(49-3)21-33(37)34-22-28(50-4)14-18-38(34)47)43-45-46-44(53-43)32-12-8-10-26(2)42(32)48-39-19-15-29(51-5)23-35(39)36-24-30(52-6)16-20-40(36)48/h7,9,11-24H,8,10H2,1-6H3
InChIKeyHTVUYMIQHXNTLS-UHFFFAOYSA-N
MW702.81 g/mol
LogP10.39
Rot. Bonds8

About 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

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 (PubChem CID 122432544) has the molecular formula C44H38N4O5 and a molecular weight of 702.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID122432544
Molecular FormulaC44H38N4O5
Molecular Weight702.81 g/mol
Exact Mass702.28
IUPAC Name2-[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
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2C1=C(C)CCC=C1c1nnc(-c2cccc(C)c2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C44H38N4O5/c1-25-9-7-11-31(41(25)47-37-17-13-27(49-3)21-33(37)34-22-28(50-4)14-18-38(34)47)43-45-46-44(53-43)32-12-8-10-26(2)42(32)48-39-19-15-29(51-5)23-35(39)36-24-30(52-6)16-20-40(36)48/h7,9,11-24H,8,10H2,1-6H3
InChIKeyHTVUYMIQHXNTLS-UHFFFAOYSA-N
XLogP10.39
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c1cc(OC)ccc1n2C1=C(C)CCC=C1c1nnc(-c2cccc(C)c2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1.
What is the InChIKey of 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?
The InChIKey is HTVUYMIQHXNTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O5/c1-25-9-7-11-31(41(25)47-37-17-13-27(49-3)21-33(37)34-22-28(50-4)14-18-38(34)47)43-45-46-44(53-43)32-12-8-10-26(2)42(32)48-39-19-15-29(51-5)23-35(39)36-24-30(52-6)16-20-40(36)48/h7,9,11-24H,8,10H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 702.81 g/mol, XLogP of 10.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122432544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).