ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene

C84H115N13OS — CID 158696876

About ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene

ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene (PubChem CID 158696876) has the molecular formula C84H115N13OS and a molecular weight of 1355.00 g/mol. Its IUPAC name is ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene.

Molecular Properties

• Compound Name: ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene
• PubChem CID: 158696876
• Molecular Formula: C84H115N13OS
• Molecular Weight: 1355.00 g/mol
• Exact Mass: 1353.91
• IUPAC Name: ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ncncn1.c1ccc2c(c1)ccc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cncnc1
• InChI: InChI=1S/C14H10.2C9H7N.C8H6N2.C4H5N3.3C4H4N2.C4H4O.C4H4S.10C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-4-6-2-5-3-7-4;1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;2*1-2-4-5-3-1;10*1-2/h1-10H;2*1-7H;1-6H;2-3H,1H3;3*1-4H;2*1-4H;10*1-2H3
• InChIKey: IHBBQNWFIDMMAT-UHFFFAOYSA-N
• XLogP: 24.99
• TPSA: 180.71 Ų
• H-Bond Acceptors: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.00
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene?

The IUPAC name of ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene (CID 158696876) is ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene.

What is the SMILES notation for ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene?

The canonical SMILES for ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ncncn1.c1ccc2c(c1)ccc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cncnc1.

What is the InChIKey of ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene?

The InChIKey is IHBBQNWFIDMMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.2C9H7N.C8H6N2.C4H5N3.3C4H4N2.C4H4O.C4H4S.10C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-4-6-2-5-3-7-4;1-2-6-4-3-5-1;2*1-2-5-4-6-3-1;2*1-2-4-5-3-1;10*1-2/h1-10H;2*1-7H;1-6H;2-3H,1H3;3*1-4H;2*1-4H;10*1-2H3.

What are the key properties of ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene?

ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene has a molecular weight of 1355.00 g/mol, XLogP of 24.99, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene is sourced from PubChem (CID 158696876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).