acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline

C127H94N28OS — CID 157408963

About acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline

acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline (PubChem CID 157408963) has the molecular formula C127H94N28OS and a molecular weight of 2060.41 g/mol. Its IUPAC name is acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline.

Molecular Properties

• Compound Name: acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline
• PubChem CID: 157408963
• Molecular Formula: C127H94N28OS
• Molecular Weight: 2060.41 g/mol
• Exact Mass: 2058.79
• IUPAC Name: acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline
• SMILES: c1ccc2[nH]cnc2c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1.c1cnc2ncncc2n1.c1ncc2[nH]cnc2n1
• InChI: InChI=1S/C13H9N.C12H8N2.C12H9N.2C9H7N.5C8H6N2.C7H6N2.C7H5NO.C7H5NS.C6H4N4.C5H4N4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6;1-4-5(8-2-6-1)9-3-7-4/h1-9H;1-8H;1-8,13H;2*1-7H;5*1-6H;1-5H,(H,8,9);2*1-5H;1-4H;1-3H,(H,6,7,8,9)
• InChIKey: BOBBTHFOEKJZRS-UHFFFAOYSA-N
• XLogP: 28.57
• TPSA: 382.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.41
LogP ≤ 5	28.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline?

The IUPAC name of acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline (CID 157408963) is acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline.

What is the SMILES notation for acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline?

The canonical SMILES for acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline is c1ccc2[nH]cnc2c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2ncccc2c1.c1cnc2ncncc2n1.c1ncc2[nH]cnc2n1.

What is the InChIKey of acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline?

The InChIKey is BOBBTHFOEKJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C12H8N2.C12H9N.2C9H7N.5C8H6N2.C7H6N2.C7H5NO.C7H5NS.C6H4N4.C5H4N4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;3*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6;1-4-5(8-2-6-1)9-3-7-4/h1-9H;1-8H;1-8,13H;2*1-7H;5*1-6H;1-5H,(H,8,9);2*1-5H;1-4H;1-3H,(H,6,7,8,9).

What are the key properties of acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline?

acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline has a molecular weight of 2060.41 g/mol, XLogP of 28.57, 0 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for acridine;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;cinnoline;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline is sourced from PubChem (CID 157408963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).