benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol

C109H116O — CID 161492074

IUPACbenzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol
SMILESCC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C24H12.6C10H8.C6H6.3C4H10.C3H8O.2C2H6/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;6*1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;3*1-4(2)3;1-3(2)4;2*1-2/h1-12H;6*1-8H;1-6H;3*4H,1-3H3;3-4H,1-2H3;2*1-2H3
InChIKeyWFSXTKOYRNCTAJ-UHFFFAOYSA-N
MW1442.13 g/mol
LogP33.07
Rot. Bonds

About benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol

benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol (PubChem CID 161492074) has the molecular formula C109H116O and a molecular weight of 1442.13 g/mol. Its IUPAC name is benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol.

Molecular Properties

Compound Namebenzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol
PubChem CID161492074
Molecular FormulaC109H116O
Molecular Weight1442.13 g/mol
Exact Mass1440.90
IUPAC Namebenzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol
SMILESCC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C24H12.6C10H8.C6H6.3C4H10.C3H8O.2C2H6/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;6*1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;3*1-4(2)3;1-3(2)4;2*1-2/h1-12H;6*1-8H;1-6H;3*4H,1-3H3;3-4H,1-2H3;2*1-2H3
InChIKeyWFSXTKOYRNCTAJ-UHFFFAOYSA-N
XLogP33.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001442.13
LogP ≤ 533.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol 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

benzene;ethane;bis(2-methylpropane);naphthalene
CID 159562136
benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene
CID 161395674
benzene;ethane;methanol;naphthalene
CID 159824016
anthracene;benzene;ethane;naphthalene;pyrene
CID 159655599
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
benzene;ethane;methane;naphthalene
CID 162063718
ethane;naphthalene
CID 144512894
benzene;bis(1,1'-biphenyl);ethane;octakis(2-methylpropane);naphthalene;propane
CID 158347647
2-naphthalen-2-ylperoxynaphthalene;bis(propan-2-ol);titanium
CID 87580087
hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)
CID 159676539
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721
benzene;ethane;icosakis(2-methylpropane);naphthalene;pentakis(pyrimidine)
CID 159918770

Frequently Asked Questions

What is the IUPAC name of benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol?
The IUPAC name of benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol (CID 161492074) is benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol.
What is the SMILES notation for benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol?
The canonical SMILES for benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol is CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol?
The InChIKey is WFSXTKOYRNCTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12.6C10H8.C6H6.3C4H10.C3H8O.2C2H6/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;6*1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;3*1-4(2)3;1-3(2)4;2*1-2/h1-12H;6*1-8H;1-6H;3*4H,1-3H3;3-4H,1-2H3;2*1-2H3.
What are the key properties of benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol?
benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol has a molecular weight of 1442.13 g/mol, XLogP of 33.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol is sourced from PubChem (CID 161492074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).