tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane

C151H144 — CID 162054117

IUPACtert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
SMILESC.CC(C)(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.CC(C)(C)c1cc2ccc3cccc4ccc(c1)c2c34.CC(C)(C)c1cc2cccc3ccc4cccc1c4c32.CC(C)(C)c1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(C)(C)c1ccc2ccc3cccc4ccc1c2c34.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1
InChIInChI=1S/C28H20.C24H20.3C20H18.2C14H16.C10H14.CH4/c1-28(2,3)21-14-19-11-10-17-7-5-15-4-6-16-8-9-18-12-13-20(21)27-25(18)23(16)22(15)24(17)26(19)27;1-24(2,3)21-14-13-19-17-10-5-8-15-7-4-9-16(22(15)17)18-11-6-12-20(21)23(18)19;1-20(2,3)17-12-15-8-4-6-13-10-11-14-7-5-9-16(17)19(14)18(13)15;1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14;1-20(2,3)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-10(2,3)9-7-5-4-6-8-9;/h4-14H,1-3H3;4-14H,1-3H3;3*4-12H,1-3H3;2*4-10H,1-3H3;4-8H,1-3H3;1H4
InChIKeyYYYGHSBSBXGHEQ-UHFFFAOYSA-N
MW1958.81 g/mol
LogP44.79
Rot. Bonds

About tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane

tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane (PubChem CID 162054117) has the molecular formula C151H144 and a molecular weight of 1958.81 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
PubChem CID162054117
Molecular FormulaC151H144
Molecular Weight1958.81 g/mol
Exact Mass1957.13
IUPAC Nametert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
SMILESC.CC(C)(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.CC(C)(C)c1cc2ccc3cccc4ccc(c1)c2c34.CC(C)(C)c1cc2cccc3ccc4cccc1c4c32.CC(C)(C)c1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(C)(C)c1ccc2ccc3cccc4ccc1c2c34.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1
InChIInChI=1S/C28H20.C24H20.3C20H18.2C14H16.C10H14.CH4/c1-28(2,3)21-14-19-11-10-17-7-5-15-4-6-16-8-9-18-12-13-20(21)27-25(18)23(16)22(15)24(17)26(19)27;1-24(2,3)21-14-13-19-17-10-5-8-15-7-4-9-16(22(15)17)18-11-6-12-20(21)23(18)19;1-20(2,3)17-12-15-8-4-6-13-10-11-14-7-5-9-16(17)19(14)18(13)15;1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14;1-20(2,3)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-10(2,3)9-7-5-4-6-8-9;/h4-14H,1-3H3;4-14H,1-3H3;3*4-12H,1-3H3;2*4-10H,1-3H3;4-8H,1-3H3;1H4
InChIKeyYYYGHSBSBXGHEQ-UHFFFAOYSA-N
XLogP44.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms151
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001958.81
LogP ≤ 544.79
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 tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane with MolForge

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Related Compounds

1,2-ditert-butylnaphthalene;1,4-ditert-butylnaphthalene;1,5-ditert-butylnaphthalene;1,6-ditert-butylnaphthalene;1,7-ditert-butylnaphthalene;1,8-ditert-butylnaphthalene;2,6-ditert-butylnaphthalene;2,7-ditert-butylnaphthalene;methane
CID 157431044
tert-butylbenzene;tert-butylcyclopropane;1-tert-butylnaphthalene;2-tert-butylnaphthalene;ethane
CID 158112502
1-tert-butylcoronene
CID 23533016
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
CID 157219441
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619
4,10-ditert-butylpyrene
CID 140674457
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene
CID 157478652
4,9-ditert-butylphenanthrene
CID 140702343
1,7-ditert-butylnaphthalene
CID 59350345
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771
5-tert-butylchrysene
CID 140946805

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane?
The IUPAC name of tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane (CID 162054117) is tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane.
What is the SMILES notation for tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane?
The canonical SMILES for tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane is C.CC(C)(C)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.CC(C)(C)c1cc2ccc3cccc4ccc(c1)c2c34.CC(C)(C)c1cc2cccc3ccc4cccc1c4c32.CC(C)(C)c1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(C)(C)c1ccc2ccc3cccc4ccc1c2c34.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1.
What is the InChIKey of tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane?
The InChIKey is YYYGHSBSBXGHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20.C24H20.3C20H18.2C14H16.C10H14.CH4/c1-28(2,3)21-14-19-11-10-17-7-5-15-4-6-16-8-9-18-12-13-20(21)27-25(18)23(16)22(15)24(17)26(19)27;1-24(2,3)21-14-13-19-17-10-5-8-15-7-4-9-16(22(15)17)18-11-6-12-20(21)23(18)19;1-20(2,3)17-12-15-8-4-6-13-10-11-14-7-5-9-16(17)19(14)18(13)15;1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14;1-20(2,3)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-10(2,3)9-7-5-4-6-8-9;/h4-14H,1-3H3;4-14H,1-3H3;3*4-12H,1-3H3;2*4-10H,1-3H3;4-8H,1-3H3;1H4.
What are the key properties of tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane?
tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane has a molecular weight of 1958.81 g/mol, XLogP of 44.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane is sourced from PubChem (CID 162054117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).