1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene

C91H94 — CID 157219441

IUPAC1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
SMILESCC(C)(C)C.CC(C)(C)c1ccc2c(ccc3ccccc32)c1.CC(C)(C)c1ccc2ccc3ccccc3c2c1.CC(C)(C)c1cccc2c1ccc1ccccc12.CC(C)(C)c1cccc2ccc3ccccc3c12.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/4C18H18.C14H10.C5H12/c1-18(2,3)16-10-6-8-14-12-11-13-7-4-5-9-15(13)17(14)16;1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17;1-18(2,3)15-10-11-17-14(12-15)9-8-13-6-4-5-7-16(13)17;1-18(2,3)15-11-10-14-9-8-13-6-4-5-7-16(13)17(14)12-15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-5(2,3)4/h4*4-12H,1-3H3;1-10H;1-4H3
InChIKeyASUPQBUKIILABF-UHFFFAOYSA-N
MW1187.75 g/mol
LogP27.21
Rot. Bonds

About 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene

1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene (PubChem CID 157219441) has the molecular formula C91H94 and a molecular weight of 1187.75 g/mol. Its IUPAC name is 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene.

Molecular Properties

Compound Name1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
PubChem CID157219441
Molecular FormulaC91H94
Molecular Weight1187.75 g/mol
Exact Mass1186.74
IUPAC Name1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
SMILESCC(C)(C)C.CC(C)(C)c1ccc2c(ccc3ccccc32)c1.CC(C)(C)c1ccc2ccc3ccccc3c2c1.CC(C)(C)c1cccc2c1ccc1ccccc12.CC(C)(C)c1cccc2ccc3ccccc3c12.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/4C18H18.C14H10.C5H12/c1-18(2,3)16-10-6-8-14-12-11-13-7-4-5-9-15(13)17(14)16;1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17;1-18(2,3)15-10-11-17-14(12-15)9-8-13-6-4-5-7-16(13)17;1-18(2,3)15-11-10-14-9-8-13-6-4-5-7-16(13)17(14)12-15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-5(2,3)4/h4*4-12H,1-3H3;1-10H;1-4H3
InChIKeyASUPQBUKIILABF-UHFFFAOYSA-N
XLogP27.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.75
LogP ≤ 527.21
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

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
1,7-ditert-butylnaphthalene
CID 59350345
1,7-ditert-butyl-9,9-dimethylfluorene;1,8-ditert-butyl-9,9-dimethylfluorene;2,6-ditert-butyl-9,9-dimethylfluorene;2,7-ditert-butyl-9,9-dimethylfluorene;3,6-ditert-butyl-9,9-dimethylfluorene;2,5-ditert-butylphenanthrene;2,6-ditert-butylphenanthrene;2,9-ditert-butylphenanthrene;3,9-ditert-butylphenanthrene
CID 159615865
10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
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4,9-ditert-butylphenanthrene
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2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
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2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
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3-[tri(phenanthren-3-yl)methyl]phenanthrene
CID 11136326
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene?
The IUPAC name of 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene (CID 157219441) is 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene.
What is the SMILES notation for 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene?
The canonical SMILES for 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene is CC(C)(C)C.CC(C)(C)c1ccc2c(ccc3ccccc32)c1.CC(C)(C)c1ccc2ccc3ccccc3c2c1.CC(C)(C)c1cccc2c1ccc1ccccc12.CC(C)(C)c1cccc2ccc3ccccc3c12.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene?
The InChIKey is ASUPQBUKIILABF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H18.C14H10.C5H12/c1-18(2,3)16-10-6-8-14-12-11-13-7-4-5-9-15(13)17(14)16;1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17;1-18(2,3)15-10-11-17-14(12-15)9-8-13-6-4-5-7-16(13)17;1-18(2,3)15-11-10-14-9-8-13-6-4-5-7-16(13)17(14)12-15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-5(2,3)4/h4*4-12H,1-3H3;1-10H;1-4H3.
What are the key properties of 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene?
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene has a molecular weight of 1187.75 g/mol, XLogP of 27.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene is sourced from PubChem (CID 157219441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).