benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene

C238H478N6O3S — CID 158016107

IUPACbenzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene
SMILESC1CCCCC1.C1COCOC1.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.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.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1
InChIInChI=1S/2C14H10.C13H11N.2C10H12.2C10H8.C6H12.C6H6.C5H5N.2C4H4N2.C4H8O2.C4H4O.C4H4S.60C2H6/c2*1-3-7-13-11(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;4*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;60*1-2/h2*1-10H;2-9H,1H3;2*1-2,5-6H,3-4,7-8H2;2*1-8H;1-6H2;1-6H;1-5H;2*1-4H;1-4H2;2*1-4H;60*1-2H3
InChIKeyFFMGBTWXZIOMJC-UHFFFAOYSA-N
MW3504.55 g/mol
LogP93.17
Rot. Bonds

About benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene

benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene (PubChem CID 158016107) has the molecular formula C238H478N6O3S and a molecular weight of 3504.55 g/mol. Its IUPAC name is benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene.

Molecular Properties

Compound Namebenzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene
PubChem CID158016107
Molecular FormulaC238H478N6O3S
Molecular Weight3504.55 g/mol
Exact Mass3501.72
IUPAC Namebenzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene
SMILESC1CCCCC1.C1COCOC1.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.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.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1
InChIInChI=1S/2C14H10.C13H11N.2C10H12.2C10H8.C6H12.C6H6.C5H5N.2C4H4N2.C4H8O2.C4H4O.C4H4S.60C2H6/c2*1-3-7-13-11(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;4*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;60*1-2/h2*1-10H;2-9H,1H3;2*1-2,5-6H,3-4,7-8H2;2*1-8H;1-6H2;1-6H;1-5H;2*1-4H;1-4H2;2*1-4H;60*1-2H3
InChIKeyFFMGBTWXZIOMJC-UHFFFAOYSA-N
XLogP93.17
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms248
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003504.55
LogP ≤ 593.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene with MolForge

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Related Compounds

Carbanide;ethane;furan;isoquinoline;1-methylimidazole;pyridine;quinoline;thiophene;hexakis(yttrium)
CID 157201939
3,9-Dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
CID 157238503
Benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene
CID 157255639
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 157373722
1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene
CID 157374476
Ethylbenzene;1,2,3,4,5,6-hexamethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;1-methyl-2-(4-methylphenyl)benzene;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene;4,5,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
CID 157612575
Acridine;1,1'-biphenyl;ethane;furan;1-methylpyrrole;1-phenylethylbenzene;2-phenylpropan-2-ylbenzene;pyridine;thiophene;1,3,5-triazine
CID 157810152
Acridine;ethane;furan;1-methylpyrrole;pyridine;thiophene;1,3,5-triazine
CID 157812463
Ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene;4,5,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
CID 157932834
1-Methyl-2-(4-methylfuran-3-yl)pyridin-1-ium;1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole;1-methyl-2-(4-methylthiophen-3-yl)pyridin-1-ium
CID 158007672
9-Methylacridine;2-methylfuran;5-methyl-1-phenylpyrazole;2-methyl-1-phenylpyrrole;2-methylthiophene;1,3,6-trimethylisoquinoline;1,3,7-trimethylisoquinoline;2,4,5-trimethyl-1-phenylimidazole;2,4,7-trimethylquinoline
CID 158048030
Carbanide;ethane;furan;isoquinoline;1-methylimidazole;1-methylpyrazole;2-methyl-1,3,5-triazine;naphthalene;pyridine;pyrimidine;quinoline;thiophene;toluene;undecakis(yttrium)
CID 158062351

Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene?
The IUPAC name of benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene (CID 158016107) is benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene.
What is the SMILES notation for benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene?
The canonical SMILES for benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene is C1CCCCC1.C1COCOC1.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.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.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1.
What is the InChIKey of benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene?
The InChIKey is FFMGBTWXZIOMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10.C13H11N.2C10H12.2C10H8.C6H12.C6H6.C5H5N.2C4H4N2.C4H8O2.C4H4O.C4H4S.60C2H6/c2*1-3-7-13-11(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;4*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;60*1-2/h2*1-10H;2-9H,1H3;2*1-2,5-6H,3-4,7-8H2;2*1-8H;1-6H2;1-6H;1-5H;2*1-4H;1-4H2;2*1-4H;60*1-2H3.
What are the key properties of benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene?
benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene has a molecular weight of 3504.55 g/mol, XLogP of 93.17, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;1,3-dioxane;ethane;furan;9-methylcarbazole;naphthalene;phenanthrene;pyridazine;pyridine;pyrimidine;bis(1,2,3,4-tetrahydronaphthalene);thiophene is sourced from PubChem (CID 158016107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).