1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine

C163H313N13O2S2 — CID 161213712

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 161213712) has the molecular formula C163H313N13O2S2 and a molecular weight of 2551.52 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine
• PubChem CID: 161213712
• Molecular Formula: C163H313N13O2S2
• Molecular Weight: 2551.52 g/mol
• Exact Mass: 2549.42
• IUPAC Name: 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine
• SMILES: C1CCC2CCCCC2C1.C1CCCCC1.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.CC.CC.Cc1nc(C)nc(C)n1.Cc1ncccn1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1
• InChI: InChI=1S/C14H10.C13H11N.C10H18.C10H8.C6H9N3.C6H12.C6H6.C5H6N2.C5H5N.C4H6N2O.C4H6N2S.C4H4N2.C4H4O.C4H4S.34C2H6/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;1-4-7-5(2)9-6(3)8-4;2*1-2-4-6-5-3-1;1-5-6-3-2-4-7-5;1-2-4-6-5-3-1;2*1-3-5-6-4(2)7-3;1-2-4-6-5-3-1;2*1-2-4-5-3-1;34*1-2/h1-10H;2-9H,1H3;9-10H,1-8H2;1-8H;1-3H3;1-6H2;1-6H;2-4H,1H3;1-5H;2*1-2H3;1-4H;2*1-4H;34*1-2H3
• InChIKey: UWORDSBXZAZVIN-UHFFFAOYSA-N
• XLogP: 60.46
• TPSA: 185.89 Ų
• H-Bond Acceptors: 17
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.52
LogP ≤ 5	60.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine?

The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine (CID 161213712) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;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;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine?

The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine is C1CCC2CCCCC2C1.C1CCCCC1.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.CC.CC.Cc1nc(C)nc(C)n1.Cc1ncccn1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.

What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine?

The InChIKey is UWORDSBXZAZVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C13H11N.C10H18.C10H8.C6H9N3.C6H12.C6H6.C5H6N2.C5H5N.C4H6N2O.C4H6N2S.C4H4N2.C4H4O.C4H4S.34C2H6/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;1-4-7-5(2)9-6(3)8-4;2*1-2-4-6-5-3-1;1-5-6-3-2-4-7-5;1-2-4-6-5-3-1;2*1-3-5-6-4(2)7-3;1-2-4-6-5-3-1;2*1-2-4-5-3-1;34*1-2/h1-10H;2-9H,1H3;9-10H,1-8H2;1-8H;1-3H3;1-6H2;1-6H;2-4H,1H3;1-5H;2*1-2H3;1-4H;2*1-4H;34*1-2H3.

What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine?

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 2551.52 g/mol, XLogP of 60.46, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;cyclohexane;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;furan;9-methylcarbazole;2-methylpyrimidine;naphthalene;phenanthrene;pyridazine;pyridine;thiophene;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 161213712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).