1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline

C119H162N14OS — CID 158056964

IUPAC1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline

SMILESCC(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]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1cnc2ncncc2c1

InChIInChI=1S/2C9H7N.2C8H6N2.C8H7N.C8H6O.C8H6S.C7H5N3.2C7H6N2.10C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-10-7(6)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;10*1-4(2)3/h2*1-7H;2*1-6H;1-6,9H;2*1-6H;1-5H;2*1-5H,(H,8,9);10*4H,1-3H3

InChIKeyFKECGTDXDJGEHT-UHFFFAOYSA-N

MW1836.77 g/mol

LogP36.00

Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline (PubChem CID 158056964) has the molecular formula C119H162N14OS and a molecular weight of 1836.77 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline.

Molecular Properties

Compound Name	1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline
PubChem CID	158056964
Molecular Formula	C119H162N14OS
Molecular Weight	1836.77 g/mol
Exact Mass	1835.28
IUPAC Name	1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline
SMILES	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]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1cnc2ncncc2c1
InChI	InChI=1S/2C9H7N.2C8H6N2.C8H7N.C8H6O.C8H6S.C7H5N3.2C7H6N2.10C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;31-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-10-7(6)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;101-4(2)3/h21-7H;21-6H;1-6,9H;21-6H;1-5H;21-5H,(H,8,9);10*4H,1-3H3
InChIKey	FKECGTDXDJGEHT-UHFFFAOYSA-N
XLogP	36.00
TPSA	202.30 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.77
LogP ≤ 5	36.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline?

The IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline (CID 158056964) is 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline.

What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline?

The canonical SMILES for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline is 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]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1cnc2ncncc2c1.

What is the InChIKey of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline?

The InChIKey is FKECGTDXDJGEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.2C8H6N2.C8H7N.C8H6O.C8H6S.C7H5N3.2C7H6N2.10C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-10-7(6)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;10*1-4(2)3/h2*1-7H;2*1-6H;1-6,9H;2*1-6H;1-5H;2*1-5H,(H,8,9);10*4H,1-3H3.

What are the key properties of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline?

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline has a molecular weight of 1836.77 g/mol, XLogP of 36.00, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole;isoquinoline;decakis(2-methylpropane);pyrido[2,3-d]pyrimidine;quinazoline;quinoline;quinoxaline is sourced from PubChem (CID 158056964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).