1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole

C41H34N6OS — CID 70103853

IUPAC1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
SMILESc1ccc2[nH]cnc2c1.c1ccc2c(c1)CNC2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C12H9N.C8H9N.C7H6N2.C7H5NO.C7H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-7-6(3-1)8-5-9-7/h1-8,13H;1-4,9H,5-6H2;1-5H,(H,8,9);2*1-5H
InChIKeyAOKHAVNDWLNYQX-UHFFFAOYSA-N
MW658.83 g/mol
LogP10.30
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole (PubChem CID 70103853) has the molecular formula C41H34N6OS and a molecular weight of 658.83 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
PubChem CID70103853
Molecular FormulaC41H34N6OS
Molecular Weight658.83 g/mol
Exact Mass658.25
IUPAC Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
SMILESc1ccc2[nH]cnc2c1.c1ccc2c(c1)CNC2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C12H9N.C8H9N.C7H6N2.C7H5NO.C7H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-7-6(3-1)8-5-9-7/h1-8,13H;1-4,9H,5-6H2;1-5H,(H,8,9);2*1-5H
InChIKeyAOKHAVNDWLNYQX-UHFFFAOYSA-N
XLogP10.30
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 510.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole (CID 70103853) is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole is c1ccc2[nH]cnc2c1.c1ccc2c(c1)CNC2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole?
The InChIKey is AOKHAVNDWLNYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C8H9N.C7H6N2.C7H5NO.C7H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-7-6(3-1)8-5-9-7/h1-8,13H;1-4,9H,5-6H2;1-5H,(H,8,9);2*1-5H.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole?
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole has a molecular weight of 658.83 g/mol, XLogP of 10.30, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole is sourced from PubChem (CID 70103853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).