chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene

C252H312 — CID 162052721

IUPACchrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/2C20H12.4C18H12.2C16H10.2C14H10.20C4H10/c2*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3*1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;20*1-4(2)3/h2*1-12H;4*1-12H;2*1-10H;2*1-10H;20*4H,1-3H3
InChIKeyYYTJRXSCZQUHJS-UHFFFAOYSA-N
MW3341.27 g/mol
LogP82.46
Rot. Bonds

About chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene

chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene (PubChem CID 162052721) has the molecular formula C252H312 and a molecular weight of 3341.27 g/mol. Its IUPAC name is chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene.

Molecular Properties

Compound Namechrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
PubChem CID162052721
Molecular FormulaC252H312
Molecular Weight3341.27 g/mol
Exact Mass3338.44
IUPAC Namechrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/2C20H12.4C18H12.2C16H10.2C14H10.20C4H10/c2*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3*1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;20*1-4(2)3/h2*1-12H;4*1-12H;2*1-10H;2*1-10H;20*4H,1-3H3
InChIKeyYYTJRXSCZQUHJS-UHFFFAOYSA-N
XLogP82.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms252
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003341.27
LogP ≤ 582.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene 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

phenanthrene;pyrene;triphenylene
CID 162115949
benzo[c]phenanthrene;chrysene
CID 161372898
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
benzo[e]pyrene
CID 9128
1-propan-2-ylphenanthrene
CID 12628671
chrysene;iron
CID 157379031
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
1-(2-methylphenyl)picene
CID 173138076
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
CID 174918554

Frequently Asked Questions

What is the IUPAC name of chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene?
The IUPAC name of chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene (CID 162052721) is chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene.
What is the SMILES notation for chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene?
The canonical SMILES for chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene?
The InChIKey is YYTJRXSCZQUHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12.4C18H12.2C16H10.2C14H10.20C4H10/c2*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3*1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;20*1-4(2)3/h2*1-12H;4*1-12H;2*1-10H;2*1-10H;20*4H,1-3H3.
What are the key properties of chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene?
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene has a molecular weight of 3341.27 g/mol, XLogP of 82.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene is sourced from PubChem (CID 162052721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).