1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]

C254H382N2OS — CID 164966351

IUPAC1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]
SMILESCC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC1(C)c2ccccc2-c2ccccc21.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)-c1ccccc1C21CCCC1.c1ccc2c(c1)-c1ccccc1C21CCCCC1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C18H18.C17H16.C15H14.C14H10.C12H8N2.C12H8O.C12H8S.C12H10.2C10H8.2C10H14.20C5H12.C2H6/c1-6-12-18(13-7-1)16-10-4-2-8-14(16)15-9-3-5-11-17(15)18;1-3-9-15-13(7-1)14-8-2-4-10-16(14)17(15)11-5-6-12-17;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-10(2,3)9-7-5-4-6-8-9;20*1-5(2,3)4;1-2/h2-5,8-11H,1,6-7,12-13H2;1-4,7-10H,5-6,11-12H2;3-10H,1-2H3;1-10H;1-8H;2*1-8H;1-10H;2*1-8H;2*4-8H,1-3H3;20*1-4H3;1-2H3
InChIKeyCNKVHABEOYZPLC-UHFFFAOYSA-N
MW3511.93 g/mol
LogP84.93
Rot. Bonds1

About 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]

1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene] (PubChem CID 164966351) has the molecular formula C254H382N2OS and a molecular weight of 3511.93 g/mol. Its IUPAC name is 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene].

Molecular Properties

Compound Name1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]
PubChem CID164966351
Molecular FormulaC254H382N2OS
Molecular Weight3511.93 g/mol
Exact Mass3508.96
IUPAC Name1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]
SMILESCC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC1(C)c2ccccc2-c2ccccc21.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)-c1ccccc1C21CCCC1.c1ccc2c(c1)-c1ccccc1C21CCCCC1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C18H18.C17H16.C15H14.C14H10.C12H8N2.C12H8O.C12H8S.C12H10.2C10H8.2C10H14.20C5H12.C2H6/c1-6-12-18(13-7-1)16-10-4-2-8-14(16)15-9-3-5-11-17(15)18;1-3-9-15-13(7-1)14-8-2-4-10-16(14)17(15)11-5-6-12-17;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-10(2,3)9-7-5-4-6-8-9;20*1-5(2,3)4;1-2/h2-5,8-11H,1,6-7,12-13H2;1-4,7-10H,5-6,11-12H2;3-10H,1-2H3;1-10H;1-8H;2*1-8H;1-10H;2*1-8H;2*4-8H,1-3H3;20*1-4H3;1-2H3
InChIKeyCNKVHABEOYZPLC-UHFFFAOYSA-N
XLogP84.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms258
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003511.93
LogP ≤ 584.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene] with MolForge

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Related Compounds

anthracene;benzene;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,4-diphenylbenzene;9,9-diphenylfluorene;ethane;9-methyl-9-phenylfluorene;naphthalene;phenanthrene;9-phenylcarbazole;1-phenyl-4-(4-phenylphenyl)benzene;pyrene;spiro[cyclopentane-1,9'-fluorene];bis(triphenylene)
CID 162174298
benzene;bis(1,1'-biphenyl);2-tert-butyl-1,3-benzothiazole;9-tert-butylcarbazole;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;octakis(2,2-dimethylpropane);ethane;methane;9-methylcarbazole;naphthalene;toluene
CID 163590428
3-tert-butyldibenzofuran;3-tert-butyldibenzothiophene;N-(4-tert-butylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-tert-butylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;N-(4-tert-butylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 157361059
1-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butylnaphthalene;bis(1-tert-butyl-2-phenylbenzene);tris(1-tert-butyl-3-phenylbenzene);bis(1-tert-butyl-4-phenylbenzene)
CID 165040685
N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine
CID 176781228
12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)phenyl]naphtho[2,1-f]quinoline;12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-(4-isocyanophenyl)phenyl]naphtho[2,1-f]quinoline;12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanophenyl)naphtho[2,1-f]quinoline;12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-[4-(4-isocyanophenyl)phenyl]naphtho[2,1-f]quinoline
CID 165033118
benzonitrile;1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;1,3-diphenylbenzene;ethane;11-methylbenzo[a]carbazole;7-methylbenzo[c]carbazole;9-methylcarbazole;naphthalene;phenanthrene;9-phenylcarbazole;1-phenylnaphthalene;pyridine;triphenylene;tritylbenzene
CID 158800550
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
CID 166901830
N-(3-dibenzofuran-2-ylphenyl)-N-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine;N-(3-dibenzothiophen-1-ylphenyl)-2-phenyl-N-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]aniline;9,9-dimethyl-7-naphthalen-1-yl-N-(2-phenylphenyl)-N-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]fluoren-2-amine
CID 158922707
2-tert-butyl-9,9-dimethyl-7-phenylfluorene;4-tert-butyl-N,N-diphenylaniline;11-(4-tert-butylphenyl)benzo[a]carbazole;7-(4-tert-butylphenyl)benzo[c]carbazole;3-(4-tert-butylphenyl)dibenzofuran;3-(4-tert-butylphenyl)dibenzothiophene;2-(4-tert-butylphenyl)-9,9-dimethylfluorene
CID 158265577
N-(4-dibenzofuran-2-ylphenyl)-N-(3,5-diphenylphenyl)dibenzofuran-3-amine;N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-3-amine;N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-3-amine;N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 161474432
9-[6-(9,9-dimethylfluoren-3-yl)naphthalen-2-yl]-10-naphthalen-1-ylanthracene;9-[6-(9,9-dimethylfluoren-3-yl)naphthalen-2-yl]-10-phenylanthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracene;9-(4-naphthalen-1-ylnaphthalen-1-yl)-10-phenylanthracene;2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran;2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
CID 163714376

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]?
The IUPAC name of 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene] (CID 164966351) is 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene].
What is the SMILES notation for 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]?
The canonical SMILES for 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene] is CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC1(C)c2ccccc2-c2ccccc21.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)-c1ccccc1C21CCCC1.c1ccc2c(c1)-c1ccccc1C21CCCCC1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]?
The InChIKey is CNKVHABEOYZPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18.C17H16.C15H14.C14H10.C12H8N2.C12H8O.C12H8S.C12H10.2C10H8.2C10H14.20C5H12.C2H6/c1-6-12-18(13-7-1)16-10-4-2-8-14(16)15-9-3-5-11-17(15)18;1-3-9-15-13(7-1)14-8-2-4-10-16(14)17(15)11-5-6-12-17;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-10(2,3)9-7-5-4-6-8-9;20*1-5(2,3)4;1-2/h2-5,8-11H,1,6-7,12-13H2;1-4,7-10H,5-6,11-12H2;3-10H,1-2H3;1-10H;1-8H;2*1-8H;1-10H;2*1-8H;2*4-8H,1-3H3;20*1-4H3;1-2H3.
What are the key properties of 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene]?
1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene] has a molecular weight of 3511.93 g/mol, XLogP of 84.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;bis(tert-butylbenzene);dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;icosakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;1,10-phenanthroline;spiro[cyclohexane-1,9'-fluorene];spiro[cyclopentane-1,9'-fluorene] is sourced from PubChem (CID 164966351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).