3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole

C53H31N7OS — CID 141429362

IUPAC3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole
SMILESC1=CC2C(=Nc3ccccc32)C(c2c(-c3cccc4c3[nH]c3ccccc34)c(-c3nc4ccccc4[nH]3)c(-c3nsc4ccccc34)c3c2[nH]c2cccc(-c4ccon4)c23)=C1
InChIInChI=1S/C53H31N7OS/c1-4-20-36-28(12-1)30-15-9-18-34(49(30)54-36)44-45(35-19-10-16-31-29-13-2-5-21-37(29)55-50(31)35)52-46(43-32(38-26-27-61-59-38)17-11-24-41(43)56-52)47(51-33-14-3-8-25-42(33)62-60-51)48(44)53-57-39-22-6-7-23-40(39)58-53/h1-27,31,54,56H,(H,57,58)
InChIKeyOJKUMMAXZXWQNE-UHFFFAOYSA-N
MW813.95 g/mol
LogP13.92
Rot. Bonds5

About 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole

3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole (PubChem CID 141429362) has the molecular formula C53H31N7OS and a molecular weight of 813.95 g/mol. Its IUPAC name is 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole
PubChem CID141429362
Molecular FormulaC53H31N7OS
Molecular Weight813.95 g/mol
Exact Mass813.23
IUPAC Name3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole
SMILESC1=CC2C(=Nc3ccccc32)C(c2c(-c3cccc4c3[nH]c3ccccc34)c(-c3nc4ccccc4[nH]3)c(-c3nsc4ccccc34)c3c2[nH]c2cccc(-c4ccon4)c23)=C1
InChIInChI=1S/C53H31N7OS/c1-4-20-36-28(12-1)30-15-9-18-34(49(30)54-36)44-45(35-19-10-16-31-29-13-2-5-21-37(29)55-50(31)35)52-46(43-32(38-26-27-61-59-38)17-11-24-41(43)56-52)47(51-33-14-3-8-25-42(33)62-60-51)48(44)53-57-39-22-6-7-23-40(39)58-53/h1-27,31,54,56H,(H,57,58)
InChIKeyOJKUMMAXZXWQNE-UHFFFAOYSA-N
XLogP13.92
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.95
LogP ≤ 513.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(1H-benzimidazol-2-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-indazol-3-yl)-1H-indol-4-yl]-1,2-benzoxazole
CID 140968612

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole (CID 141429362) is 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole is C1=CC2C(=Nc3ccccc32)C(c2c(-c3cccc4c3[nH]c3ccccc34)c(-c3nc4ccccc4[nH]3)c(-c3nsc4ccccc34)c3c2[nH]c2cccc(-c4ccon4)c23)=C1.
What is the InChIKey of 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole?
The InChIKey is OJKUMMAXZXWQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N7OS/c1-4-20-36-28(12-1)30-15-9-18-34(49(30)54-36)44-45(35-19-10-16-31-29-13-2-5-21-37(29)55-50(31)35)52-46(43-32(38-26-27-61-59-38)17-11-24-41(43)56-52)47(51-33-14-3-8-25-42(33)62-60-51)48(44)53-57-39-22-6-7-23-40(39)58-53/h1-27,31,54,56H,(H,57,58).
What are the key properties of 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole?
3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole has a molecular weight of 813.95 g/mol, XLogP of 13.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4aH-carbazol-1-yl)-6-(1H-benzimidazol-2-yl)-5-(1,2-benzothiazol-3-yl)-7-(9H-carbazol-1-yl)-9H-carbazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 141429362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).