7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene

C41H66S — CID 153439325

IUPAC7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCC1CCC2SC3CC(C4CC(C)CC5C6CC(C7CCCC8C9CCCCC9CC78)CCC6CCC45)CCC3C2C1
InChIInChI=1S/C41H66S/c1-24-10-17-40-39(18-24)34-16-14-29(23-41(34)42-40)35-19-25(2)20-37-33(35)15-13-26-11-12-28(21-36(26)37)31-8-5-9-32-30-7-4-3-6-27(30)22-38(31)32/h24-41H,3-23H2,1-2H3
InChIKeyABIFPNNWMGEHJE-UHFFFAOYSA-N
MW591.05 g/mol
LogP11.67
Rot. Bonds2

About 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene

7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (PubChem CID 153439325) has the molecular formula C41H66S and a molecular weight of 591.05 g/mol. Its IUPAC name is 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.

Molecular Properties

Compound Name7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
PubChem CID153439325
Molecular FormulaC41H66S
Molecular Weight591.05 g/mol
Exact Mass590.49
IUPAC Name7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
SMILESCC1CCC2SC3CC(C4CC(C)CC5C6CC(C7CCCC8C9CCCCC9CC78)CCC6CCC45)CCC3C2C1
InChIInChI=1S/C41H66S/c1-24-10-17-40-39(18-24)34-16-14-29(23-41(34)42-40)35-19-25(2)20-37-33(35)15-13-26-11-12-28(21-36(26)37)31-8-5-9-32-30-7-4-3-6-27(30)22-38(31)32/h24-41H,3-23H2,1-2H3
InChIKeyABIFPNNWMGEHJE-UHFFFAOYSA-N
XLogP11.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.05
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene with MolForge

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Related Compounds

3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 20683773
3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 140574034
ethane;3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 143732334
4-cyclopentyl-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 172615234
(2R,4aS,4bS,8aR,10aR)-2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 97102805
17-thiatetracyclo[8.7.0.03,8.011,16]heptadecane
CID 166041120
2-methyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 71773994
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
2-methyl-1,2,3,3a,4,4a,4b,5,6,7,8,8a,9,9a,10,10a-hexadecahydrocyclopenta[b]fluorene
CID 123788030
cyclopropane;1,2-di(cyclobutyl)cyclobutane;ethane;bis(methylcyclohexane);1-methyl-4-(4-methylcyclohexyl)cyclohexane
CID 159024570
4-(4-tert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 58527703
2-(2-bicyclo[2.2.0]hexanyl)bicyclo[3.1.0]hexane
CID 152868631

Frequently Asked Questions

What is the IUPAC name of 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The IUPAC name of 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene (CID 153439325) is 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene.
What is the SMILES notation for 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The canonical SMILES for 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is CC1CCC2SC3CC(C4CC(C)CC5C6CC(C7CCCC8C9CCCCC9CC78)CCC6CCC45)CCC3C2C1.
What is the InChIKey of 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
The InChIKey is ABIFPNNWMGEHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66S/c1-24-10-17-40-39(18-24)34-16-14-29(23-41(34)42-40)35-19-25(2)20-37-33(35)15-13-26-11-12-28(21-36(26)37)31-8-5-9-32-30-7-4-3-6-27(30)22-38(31)32/h24-41H,3-23H2,1-2H3.
What are the key properties of 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene?
7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene has a molecular weight of 591.05 g/mol, XLogP of 11.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-yl)-3-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl]-2-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene is sourced from PubChem (CID 153439325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).