3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene

C85H102OS — CID 161375603

IUPAC3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C2=O.CC(C)(C)c1ccc2c(c1)CCc1cc(C(C)(C)C)ccc1-2.CC(C)(C)c1ccc2c(c1)sc1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2ccc3ccc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C22H28.C22H26.C21H24O.C20H24S/c1-21(2,3)17-9-11-19-15(13-17)7-8-16-14-18(22(4,5)6)10-12-20(16)19;1-21(2,3)17-11-9-15-7-8-16-10-12-18(22(4,5)6)14-20(16)19(15)13-17;1-20(2,3)13-7-9-15-17(11-13)18-12-14(21(4,5)6)8-10-16(18)19(15)22;1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)21-17(15)11-13/h9-14H,7-8H2,1-6H3;7-14H,1-6H3;7-12H,1-6H3;7-12H,1-6H3
InChIKeyVRAPQIQZTBBLCU-UHFFFAOYSA-N
MW1171.82 g/mol
LogP24.78
Rot. Bonds

About 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene

3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene (PubChem CID 161375603) has the molecular formula C85H102OS and a molecular weight of 1171.82 g/mol. Its IUPAC name is 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene.

Molecular Properties

Compound Name3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene
PubChem CID161375603
Molecular FormulaC85H102OS
Molecular Weight1171.82 g/mol
Exact Mass1170.77
IUPAC Name3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C2=O.CC(C)(C)c1ccc2c(c1)CCc1cc(C(C)(C)C)ccc1-2.CC(C)(C)c1ccc2c(c1)sc1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2ccc3ccc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C22H28.C22H26.C21H24O.C20H24S/c1-21(2,3)17-9-11-19-15(13-17)7-8-16-14-18(22(4,5)6)10-12-20(16)19;1-21(2,3)17-11-9-15-7-8-16-10-12-18(22(4,5)6)14-20(16)19(15)13-17;1-20(2,3)13-7-9-15-17(11-13)18-12-14(21(4,5)6)8-10-16(18)19(15)22;1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)21-17(15)11-13/h9-14H,7-8H2,1-6H3;7-14H,1-6H3;7-12H,1-6H3;7-12H,1-6H3
InChIKeyVRAPQIQZTBBLCU-UHFFFAOYSA-N
XLogP24.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.82
LogP ≤ 524.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene with MolForge

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Related Compounds

3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
CID 167162673
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
7-tert-butyl-3,4-dimethyldibenzothiophene
CID 167531835
3,6-ditert-butylphenanthrene-1,2-dione
CID 141171642
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
2,7-ditert-butylnaphthalene-1-sulfonic acid
CID 14761
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
3,9-ditert-butyl-11H-benzo[a]fluorene;3,9-ditert-butylbenzo[a]fluoren-11-one;2,8-ditert-butylchrysene;2,8-ditert-butyl-5,6-dihydrochrysene;3,9-ditert-butyl-11,11-dimethylbenzo[a]fluorene;methane
CID 158656457
3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene
CID 102246847
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
2-tert-butylthioxanthen-9-one
CID 15593710

Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene?
The IUPAC name of 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene (CID 161375603) is 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene.
What is the SMILES notation for 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene?
The canonical SMILES for 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C2=O.CC(C)(C)c1ccc2c(c1)CCc1cc(C(C)(C)C)ccc1-2.CC(C)(C)c1ccc2c(c1)sc1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2ccc3ccc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene?
The InChIKey is VRAPQIQZTBBLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28.C22H26.C21H24O.C20H24S/c1-21(2,3)17-9-11-19-15(13-17)7-8-16-14-18(22(4,5)6)10-12-20(16)19;1-21(2,3)17-11-9-15-7-8-16-10-12-18(22(4,5)6)14-20(16)19(15)13-17;1-20(2,3)13-7-9-15-17(11-13)18-12-14(21(4,5)6)8-10-16(18)19(15)22;1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)21-17(15)11-13/h9-14H,7-8H2,1-6H3;7-14H,1-6H3;7-12H,1-6H3;7-12H,1-6H3.
What are the key properties of 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene?
3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene has a molecular weight of 1171.82 g/mol, XLogP of 24.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyldibenzothiophene;2,7-ditert-butyl-9,10-dihydrophenanthrene;3,6-ditert-butylfluoren-9-one;3,6-ditert-butylphenanthrene is sourced from PubChem (CID 161375603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).