1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline

C87H127N7OS — CID 157100917

About 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline

1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline (PubChem CID 157100917) has the molecular formula C87H127N7OS and a molecular weight of 1319.09 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline.

Molecular Properties

• Compound Name: 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline
• PubChem CID: 157100917
• Molecular Formula: C87H127N7OS
• Molecular Weight: 1319.09 g/mol
• Exact Mass: 1317.98
• IUPAC Name: 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN(c1ccccc1)c1ccccc1.Cn1c2ccccc2c2ccccc21.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)ccc1ccncc12
• InChI: InChI=1S/C13H11N.C13H13N.C12H8N2.C9H7N.C7H5NO.C7H5NS.13C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-10-4-3-9-5-7-13-8-11(9)12(10)14-6-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-7-6(3-1)8-5-9-7;13*1-2/h2-9H,1H3;2-11H,1H3;1-8H;1-7H;2*1-5H;13*1-2H3
• InChIKey: AFTDHKPMVWAEJU-UHFFFAOYSA-N
• XLogP: 29.27
• TPSA: 85.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.09
LogP ≤ 5	29.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline?

The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline (CID 157100917) is 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline.

What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline?

The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN(c1ccccc1)c1ccccc1.Cn1c2ccccc2c2ccccc21.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)ccc1ccncc12.

What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline?

The InChIKey is AFTDHKPMVWAEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N.C13H13N.C12H8N2.C9H7N.C7H5NO.C7H5NS.13C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-10-4-3-9-5-7-13-8-11(9)12(10)14-6-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-7-6(3-1)8-5-9-7;13*1-2/h2-9H,1H3;2-11H,1H3;1-8H;1-7H;2*1-5H;13*1-2H3.

What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline?

1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline has a molecular weight of 1319.09 g/mol, XLogP of 29.27, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline is sourced from PubChem (CID 157100917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).