3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline — IUPAC name, SMILES, InChIKey & properties

Name: 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline

3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline (PubChem CID 157265570) has the molecular formula C193H262N20O4S3 and a molecular weight of 3022.56 g/mol. Its IUPAC name is 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline.

Molecular Properties

Compound Name	3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline
PubChem CID	157265570
Molecular Formula	C193H262N20O4S3
Molecular Weight	3022.56 g/mol
Exact Mass	3020.01
IUPAC Name	3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline
SMILES	C1=CC2=NN=NC2C=C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)cc1n2CCC1.c1ccc2c(c1)oc1ccccc12.c1ccc2ncccc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2snnc2c1.c1ccn2ccnc2c1
InChI	InChI=1S/C12H9N.C12H8O.C11H11N.C9H7N.2C8H7N.C8H6O.C8H6S.3C7H6N2.2C7H5NO.C6H5N3.2C6H4N2S.16C4H10/c21-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-11-9(4-1)8-10-5-3-7-12(10)11;1-2-6-9-8(4-1)5-3-7-10-9;41-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5(3-1)7-9-8-6;161-4(2)3/h1-8,13H;1-8H;1-2,4,6,8H,3,5,7H2;1-7H;21-6,9H;31-6H;21-5H,(H,8,9);31-5H;21-4H;16*4H,1-3H3
InChIKey	AXYLHLCECFUJGU-UHFFFAOYSA-N
XLogP	60.80
TPSA	306.83 Å²
H-Bond Donors	5
H-Bond Acceptors	22
Rotatable Bonds
Heavy Atoms	220
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3022.56
LogP ≤ 5	60.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Analyze 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline?

The IUPAC name of 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline (CID 157265570) is 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline.

What is the SMILES notation for 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline?

The canonical SMILES for 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline is C1=CC2=NN=NC2C=C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)cc1n2CCC1.c1ccc2c(c1)oc1ccccc12.c1ccc2ncccc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2snnc2c1.c1ccn2ccnc2c1.

What is the InChIKey of 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline?

The InChIKey is AXYLHLCECFUJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C12H8O.C11H11N.C9H7N.2C8H7N.C8H6O.C8H6S.3C7H6N2.2C7H5NO.C6H5N3.2C6H4N2S.16C4H10/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-11-9(4-1)8-10-5-3-7-12(10)11;1-2-6-9-8(4-1)5-3-7-10-9;4*1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5(3-1)7-9-8-6;16*1-4(2)3/h1-8,13H;1-8H;1-2,4,6,8H,3,5,7H2;1-7H;2*1-6,9H;3*1-6H;2*1-5H,(H,8,9);3*1-5H;2*1-4H;16*4H,1-3H3.

What are the key properties of 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline?

Where does this data come from?

All data for 3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline is sourced from PubChem (CID 157265570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).