1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine

C163H308N12O2S2 — CID 159001412

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 159001412) has the molecular formula C163H308N12O2S2 and a molecular weight of 2532.47 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine
• PubChem CID: 159001412
• Molecular Formula: C163H308N12O2S2
• Molecular Weight: 2532.47 g/mol
• Exact Mass: 2530.38
• IUPAC Name: 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine
• SMILES: C1CCC2CCCCC2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.Cc1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1nc(C)nc(C)n1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccnnc1.c1ccoc1.c1ccsc1
• InChI: InChI=1S/C14H10.C13H11N.C10H18.C10H8.C7H14.C7H8.C6H9N3.2C6H7N.C4H6N2O.C4H6N2S.C4H4N2.C4H4O.C4H4S.32C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-7-5-3-2-4-6-7;1-4-7-5(2)9-6(3)8-4;2*1-6-4-2-3-5-7-6;2*1-3-5-6-4(2)7-3;1-2-4-6-5-3-1;2*1-2-4-5-3-1;32*1-2/h1-10H;2-9H,1H3;9-10H,1-8H2;1-8H;7H,2-6H2,1H3;2-6H,1H3;1-3H3;2*2-5H,1H3;2*1-2H3;1-4H;2*1-4H;32*1-2H3
• InChIKey: JRJLWWQXVMDGNI-UHFFFAOYSA-N
• XLogP: 59.87
• TPSA: 173.00 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2532.47
LogP ≤ 5	59.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine?

The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine (CID 159001412) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine.

What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine?

The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine is C1CCC2CCCCC2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.Cc1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1nc(C)nc(C)n1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccnnc1.c1ccoc1.c1ccsc1.

What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine?

The InChIKey is JRJLWWQXVMDGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C13H11N.C10H18.C10H8.C7H14.C7H8.C6H9N3.2C6H7N.C4H6N2O.C4H6N2S.C4H4N2.C4H4O.C4H4S.32C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-7-5-3-2-4-6-7;1-4-7-5(2)9-6(3)8-4;2*1-6-4-2-3-5-7-6;2*1-3-5-6-4(2)7-3;1-2-4-6-5-3-1;2*1-2-4-5-3-1;32*1-2/h1-10H;2-9H,1H3;9-10H,1-8H2;1-8H;7H,2-6H2,1H3;2-6H,1H3;1-3H3;2*2-5H,1H3;2*1-2H3;1-4H;2*1-4H;32*1-2H3.

What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine?

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 2532.47 g/mol, XLogP of 59.87, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;methylcyclohexane;bis(2-methylpyridine);naphthalene;phenanthrene;pyridazine;thiophene;toluene;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 159001412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).