anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane

C258H396 — CID 161240969

IUPACanthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(c1ccccc1)c1ccccc1.CC(C)(c1ccccc1)c1ccccc1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C15H16.2C14H10.4C10H8.12C6H6.8C4H10.8C3H8.16C2H6/c2*1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;4*1-2-6-10-8-4-3-7-9(10)5-1;12*1-2-4-6-5-3-1;8*1-4(2)3;8*1-3-2;16*1-2/h2*3-12H,1-2H3;2*1-10H;4*1-8H;12*1-6H;8*4H,1-3H3;8*3H2,1-2H3;16*1-2H3
InChIKeyUZZMLXAVZKWBLA-UHFFFAOYSA-N
MW3498.01 g/mol
LogP88.66
Rot. Bonds4

About anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane

anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane (PubChem CID 161240969) has the molecular formula C258H396 and a molecular weight of 3498.01 g/mol. Its IUPAC name is anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane.

Molecular Properties

Compound Nameanthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane
PubChem CID161240969
Molecular FormulaC258H396
Molecular Weight3498.01 g/mol
Exact Mass3495.10
IUPAC Nameanthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(c1ccccc1)c1ccccc1.CC(C)(c1ccccc1)c1ccccc1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C15H16.2C14H10.4C10H8.12C6H6.8C4H10.8C3H8.16C2H6/c2*1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;4*1-2-6-10-8-4-3-7-9(10)5-1;12*1-2-4-6-5-3-1;8*1-4(2)3;8*1-3-2;16*1-2/h2*3-12H,1-2H3;2*1-10H;4*1-8H;12*1-6H;8*4H,1-3H3;8*3H2,1-2H3;16*1-2H3
InChIKeyUZZMLXAVZKWBLA-UHFFFAOYSA-N
XLogP88.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms258
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003498.01
LogP ≤ 588.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

anthracene;benzene;bis(1,1'-biphenyl);ethane;decakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane
CID 161277022
anthracene;benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene;propane
CID 161162660
benzene;bis(1,1'-biphenyl);ethane;octakis(2-methylpropane);naphthalene;propane
CID 158347647
benzene;ethane;bis(2-methylpropane);naphthalene
CID 159562136
2-phenylpropan-2-ylbenzene
CID 13065
anthracene;2-methylpropane
CID 142471530
anthracene;ethane;naphthalene
CID 159079166
ethane;naphthalene;propane
CID 158972865
benzene;hexakis(2,2-dimethylpropane);ethane;naphthalene
CID 159135234
benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
CID 163997399
anthracene;benzene;naphthalene
CID 142706236
ethane;3-methylpentan-3-ylbenzene
CID 90745317

Frequently Asked Questions

What is the IUPAC name of anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane?
The IUPAC name of anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane (CID 161240969) is anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane.
What is the SMILES notation for anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane?
The canonical SMILES for anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(c1ccccc1)c1ccccc1.CC(C)(c1ccccc1)c1ccccc1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane?
The InChIKey is UZZMLXAVZKWBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16.2C14H10.4C10H8.12C6H6.8C4H10.8C3H8.16C2H6/c2*1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;4*1-2-6-10-8-4-3-7-9(10)5-1;12*1-2-4-6-5-3-1;8*1-4(2)3;8*1-3-2;16*1-2/h2*3-12H,1-2H3;2*1-10H;4*1-8H;12*1-6H;8*4H,1-3H3;8*3H2,1-2H3;16*1-2H3.
What are the key properties of anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane?
anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane has a molecular weight of 3498.01 g/mol, XLogP of 88.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzene;ethane;octakis(2-methylpropane);naphthalene;bis(2-phenylpropan-2-ylbenzene);propane is sourced from PubChem (CID 161240969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).