benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene

C82H60 — CID 174918554

IUPACbenzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C18H12.C18H14.C16H10.C14H10.C10H8.C6H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;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;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1/h1-12H;1-14H;1-10H;1-10H;1-8H;1-6H
InChIKeyJTGAFJOOTTYBJV-UHFFFAOYSA-N
MW1045.38 g/mol
LogP23.27
Rot. Bonds2

About benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene

benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene (PubChem CID 174918554) has the molecular formula C82H60 and a molecular weight of 1045.38 g/mol. Its IUPAC name is benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene.

Molecular Properties

Compound Namebenzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
PubChem CID174918554
Molecular FormulaC82H60
Molecular Weight1045.38 g/mol
Exact Mass1044.47
IUPAC Namebenzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C18H12.C18H14.C16H10.C14H10.C10H8.C6H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;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;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1/h1-12H;1-14H;1-10H;1-10H;1-8H;1-6H
InChIKeyJTGAFJOOTTYBJV-UHFFFAOYSA-N
XLogP23.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.38
LogP ≤ 523.27
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

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Frequently Asked Questions

What is the IUPAC name of benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene?
The IUPAC name of benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene (CID 174918554) is benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene.
What is the SMILES notation for benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene?
The canonical SMILES for benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene is c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene?
The InChIKey is JTGAFJOOTTYBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C18H14.C16H10.C14H10.C10H8.C6H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;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;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1/h1-12H;1-14H;1-10H;1-10H;1-8H;1-6H.
What are the key properties of benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene?
benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene has a molecular weight of 1045.38 g/mol, XLogP of 23.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene is sourced from PubChem (CID 174918554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).