phenanthrene;pyrene;triphenylene

C96H62 — CID 162115949

IUPACphenanthrene;pyrene;triphenylene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C18H12.4C16H10.C14H10/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;4*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-12H;4*1-10H;1-10H
InChIKeyZGTMQLQZERPMMY-UHFFFAOYSA-N
MW1215.55 g/mol
LogP27.48
Rot. Bonds

About phenanthrene;pyrene;triphenylene

phenanthrene;pyrene;triphenylene (PubChem CID 162115949) has the molecular formula C96H62 and a molecular weight of 1215.55 g/mol. Its IUPAC name is phenanthrene;pyrene;triphenylene.

Molecular Properties

Compound Namephenanthrene;pyrene;triphenylene
PubChem CID162115949
Molecular FormulaC96H62
Molecular Weight1215.55 g/mol
Exact Mass1214.49
IUPAC Namephenanthrene;pyrene;triphenylene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C18H12.4C16H10.C14H10/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;4*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-12H;4*1-10H;1-10H
InChIKeyZGTMQLQZERPMMY-UHFFFAOYSA-N
XLogP27.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.55
LogP ≤ 527.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
CID 174918554
benzo[c]phenanthrene;chrysene
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benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
benzo[e]pyrene
CID 9128
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619
chrysene;iron
CID 157379031
phenanthrene;phosphane
CID 161431298
phenanthrene;sulfane
CID 159172584
benzo[e]pyrene;phenazine
CID 174928113
ethene;picene
CID 175286520
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771

Frequently Asked Questions

What is the IUPAC name of phenanthrene;pyrene;triphenylene?
The IUPAC name of phenanthrene;pyrene;triphenylene (CID 162115949) is phenanthrene;pyrene;triphenylene.
What is the SMILES notation for phenanthrene;pyrene;triphenylene?
The canonical SMILES for phenanthrene;pyrene;triphenylene is c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of phenanthrene;pyrene;triphenylene?
The InChIKey is ZGTMQLQZERPMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.4C16H10.C14H10/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;4*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-12H;4*1-10H;1-10H.
What are the key properties of phenanthrene;pyrene;triphenylene?
phenanthrene;pyrene;triphenylene has a molecular weight of 1215.55 g/mol, XLogP of 27.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthrene;pyrene;triphenylene is sourced from PubChem (CID 162115949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).