1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline

C132H148N2OS — CID 157309024

IUPAC1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1cccc2c1C(C)(C)c1ccccc1-2.CC(C)(C)c1cccc2c1ccc1ccccc12.CC(C)(C)c1cccc2c1oc1ccccc12.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)c1cnc2c(ccc3cccnc32)c1.Cc1cccc(-c2ccc(C(C)(C)C)cc2)c1.[2H]c1c([2H])c([2H])c(C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C20H26.C19H22.C18H18.C17H20.C16H16N2.C16H16O.C16H16S.C10H14/c1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6;1-18(2,3)16-12-8-10-14-13-9-6-7-11-15(13)19(4,5)17(14)16;1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17;1-13-6-5-7-15(12-13)14-8-10-16(11-9-14)17(2,3)4;1-16(2,3)13-9-12-7-6-11-5-4-8-17-14(11)15(12)18-10-13;2*1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-10(2,3)9-7-5-4-6-8-9/h7-14H,1-6H3;6-12H,1-5H3;4-12H,1-3H3;5-12H,1-4H3;4-10H,1-3H3;2*4-10H,1-3H3;4-8H,1-3H3/i;;;;;;;4D,5D,6D,7D,8D
InChIKeyBCVAWLFKJODILS-BZRYGAJUSA-N
MW1815.75 g/mol
LogP38.79
Rot. Bonds2

About 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline

1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline (PubChem CID 157309024) has the molecular formula C132H148N2OS and a molecular weight of 1815.75 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline.

Molecular Properties

Compound Name1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline
PubChem CID157309024
Molecular FormulaC132H148N2OS
Molecular Weight1815.75 g/mol
Exact Mass1814.16
IUPAC Name1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1cccc2c1C(C)(C)c1ccccc1-2.CC(C)(C)c1cccc2c1ccc1ccccc12.CC(C)(C)c1cccc2c1oc1ccccc12.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)c1cnc2c(ccc3cccnc32)c1.Cc1cccc(-c2ccc(C(C)(C)C)cc2)c1.[2H]c1c([2H])c([2H])c(C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C20H26.C19H22.C18H18.C17H20.C16H16N2.C16H16O.C16H16S.C10H14/c1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6;1-18(2,3)16-12-8-10-14-13-9-6-7-11-15(13)19(4,5)17(14)16;1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17;1-13-6-5-7-15(12-13)14-8-10-16(11-9-14)17(2,3)4;1-16(2,3)13-9-12-7-6-11-5-4-8-17-14(11)15(12)18-10-13;2*1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-10(2,3)9-7-5-4-6-8-9/h7-14H,1-6H3;6-12H,1-5H3;4-12H,1-3H3;5-12H,1-4H3;4-10H,1-3H3;2*4-10H,1-3H3;4-8H,1-3H3/i;;;;;;;4D,5D,6D,7D,8D
InChIKeyBCVAWLFKJODILS-BZRYGAJUSA-N
XLogP38.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001815.75
LogP ≤ 538.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-Di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90049930
2-[3,5-Di(dibenzofuran-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90049931
3-Dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
CID 123925014
3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
CID 134446094
1-Bis(9,9-dimethylfluoren-2-yl)phosphoryltriphenylene;1-bis[4-(trifluoromethyl)phenyl]phosphoryltriphenylene;2-[dibenzofuran-2-yl(triphenylen-1-yl)phosphoryl]dibenzofuran;2-[dibenzothiophen-2-yl(triphenylen-1-yl)phosphoryl]dibenzothiophene;2-[1,10-phenanthrolin-2-yl(triphenylen-1-yl)phosphoryl]-1,10-phenanthroline;9-phenyl-3-[(9-phenylcarbazol-3-yl)-triphenylen-1-ylphosphoryl]carbazole;2-pyridin-2-yl-6-[(2-pyridin-2-yl-4-pyridinyl)-triphenylen-1-ylphosphoryl]pyridine;2-[pyridin-2-yl(triphenylen-1-yl)phosphoryl]pyridine
CID 157288269
Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
2-Bis(9,9-dimethylfluoren-2-yl)phosphoryltriphenylene;2-bis(4-fluorophenyl)phosphoryltriphenylene;2-bis[4-(trifluoromethyl)phenyl]phosphoryltriphenylene;2-[dibenzofuran-2-yl(triphenylen-2-yl)phosphoryl]dibenzofuran;2-[dibenzothiophen-2-yl(triphenylen-2-yl)phosphoryl]dibenzothiophene;diphenyl-sulfanylidene-triphenylen-2-yl-lambda5-phosphane;2-[1,10-phenanthrolin-2-yl(triphenylen-2-yl)phosphoryl]-1,10-phenanthroline;9-phenyl-3-[(9-phenylcarbazol-3-yl)-triphenylen-2-ylphosphoryl]carbazole
CID 157683743
2-bromo-5-methylthiophene;methane;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 157884756
1,4-Difluoro-2,5-dimethylbenzene;4,7-dimethyl-1-benzothiophene;1,4-dimethyldibenzofuran;5,8-dimethylisoquinoline;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,4-dimethyl-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;2,6,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;1,3-xylene;1,4-xylene
CID 160324263
2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 162053041
7,10-Bis[3-[3-(6-fluorodibenzofuran-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 168745263
1-(7-Tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium
CID 169033846

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline?
The IUPAC name of 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline (CID 157309024) is 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline.
What is the SMILES notation for 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline?
The canonical SMILES for 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1cccc2c1C(C)(C)c1ccccc1-2.CC(C)(C)c1cccc2c1ccc1ccccc12.CC(C)(C)c1cccc2c1oc1ccccc12.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)c1cnc2c(ccc3cccnc32)c1.Cc1cccc(-c2ccc(C(C)(C)C)cc2)c1.[2H]c1c([2H])c([2H])c(C(C)(C)C)c([2H])c1[2H].
What is the InChIKey of 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline?
The InChIKey is BCVAWLFKJODILS-BZRYGAJUSA-N. The full InChI is InChI=1S/C20H26.C19H22.C18H18.C17H20.C16H16N2.C16H16O.C16H16S.C10H14/c1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6;1-18(2,3)16-12-8-10-14-13-9-6-7-11-15(13)19(4,5)17(14)16;1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17;1-13-6-5-7-15(12-13)14-8-10-16(11-9-14)17(2,3)4;1-16(2,3)13-9-12-7-6-11-5-4-8-17-14(11)15(12)18-10-13;2*1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-10(2,3)9-7-5-4-6-8-9/h7-14H,1-6H3;6-12H,1-5H3;4-12H,1-3H3;5-12H,1-4H3;4-10H,1-3H3;2*4-10H,1-3H3;4-8H,1-3H3/i;;;;;;;4D,5D,6D,7D,8D.
What are the key properties of 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline?
1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline has a molecular weight of 1815.75 g/mol, XLogP of 38.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;1-tert-butyl-4-(3-methylphenyl)benzene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butylphenanthrene;3-tert-butyl-1,10-phenanthroline is sourced from PubChem (CID 157309024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).