benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene

C310H447N11 — CID 160931064

IUPACbenzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1cccnc1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cncnc1
InChIInChI=1S/12C11H18.C10H8.10C7H8.5C6H7N.5C6H6.2C5H5N.2C4H4N2.10C2H6/c12*1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-2-6-10-8-4-3-7-9(10)5-1;10*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;4*1-6-4-2-3-5-7-6;7*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;10*1-2/h12*8-10H,2-7H2,1H3;1-8H;10*2-6H,1H3;5*2-5H,1H3;5*1-6H;2*1-5H;2*1-4H;10*1-2H3
InChIKeySTGSIEXLSVJFRG-UHFFFAOYSA-N
MW4328.06 g/mol
LogP90.22
Rot. Bonds

About benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene

benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene (PubChem CID 160931064) has the molecular formula C310H447N11 and a molecular weight of 4328.06 g/mol. Its IUPAC name is benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene.

Molecular Properties

Compound Namebenzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene
PubChem CID160931064
Molecular FormulaC310H447N11
Molecular Weight4328.06 g/mol
Exact Mass4324.53
IUPAC Namebenzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1cccnc1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cncnc1
InChIInChI=1S/12C11H18.C10H8.10C7H8.5C6H7N.5C6H6.2C5H5N.2C4H4N2.10C2H6/c12*1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-2-6-10-8-4-3-7-9(10)5-1;10*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;4*1-6-4-2-3-5-7-6;7*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;10*1-2/h12*8-10H,2-7H2,1H3;1-8H;10*2-6H,1H3;5*2-5H,1H3;5*1-6H;2*1-5H;2*1-4H;10*1-2H3
InChIKeySTGSIEXLSVJFRG-UHFFFAOYSA-N
XLogP90.22
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms321
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004328.06
LogP ≤ 590.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 158312228
2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 157092955
ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine
CID 167693533
ethane;methylcyclohexane;2-methylpyridine;3-methylpyridine;toluene
CID 158414729
ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;toluene
CID 158912509
ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 160922898
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);5-methylpyrimidine;bis(2-methyl-1,3,5-triazine);toluene
CID 158554373
bis(2-methylpyridine);bis(3-methylpyridine);bis(4-methylpyridine);bis(2-methylpyrimidine);bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 159589616
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 157122549
ethane;2-methylpyridine;toluene
CID 143164268
bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 159609173
ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 157388582

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene?
The IUPAC name of benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene (CID 160931064) is benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene.
What is the SMILES notation for benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene?
The canonical SMILES for benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1cccnc1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cncnc1.
What is the InChIKey of benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene?
The InChIKey is STGSIEXLSVJFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/12C11H18.C10H8.10C7H8.5C6H7N.5C6H6.2C5H5N.2C4H4N2.10C2H6/c12*1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-2-6-10-8-4-3-7-9(10)5-1;10*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;4*1-6-4-2-3-5-7-6;7*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;10*1-2/h12*8-10H,2-7H2,1H3;1-8H;10*2-6H,1H3;5*2-5H,1H3;5*1-6H;2*1-5H;2*1-4H;10*1-2H3.
What are the key properties of benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene?
benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene has a molecular weight of 4328.06 g/mol, XLogP of 90.22, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;dodecakis(1-methyladamantane);tetrakis(2-methylpyridine);3-methylpyridine;naphthalene;pyrazine;bis(pyridine);pyrimidine;toluene is sourced from PubChem (CID 160931064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).