(11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole

C50H44S — CID 166686471

IUPAC(11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole
SMILESC1=CC2=CC=C(C3C4C=CC(C5=CC6C7=C(C=CCC7)S[C@@H]6C6C=CC=CC56)=CC4=C(C4=CC5C=CC=CC5C=C4)C4C=CC=CC43)CC2C=C1
InChIInChI=1S/C50H44S/c1-3-13-33-27-36(23-21-31(33)11-1)48-40-17-6-7-18-41(40)49(37-24-22-32-12-2-4-14-34(32)28-37)45-29-35(25-26-42(45)48)44-30-46-39-16-9-10-20-47(39)51-50(46)43-19-8-5-15-38(43)44/h1-8,10-15,17-26,28-30,32-34,38,40-43,46,48,50H,9,16,27H2/t32?,33?,34?,38?,40?,41?,42?,43?,46?,48?,50-/m1/s1
InChIKeyUAGDQFWAMKIWLH-SPRXVKSXSA-N
MW676.97 g/mol
LogP11.87
Rot. Bonds3

About (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole

(11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole (PubChem CID 166686471) has the molecular formula C50H44S and a molecular weight of 676.97 g/mol. Its IUPAC name is (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name(11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole
PubChem CID166686471
Molecular FormulaC50H44S
Molecular Weight676.97 g/mol
Exact Mass676.32
IUPAC Name(11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole
SMILESC1=CC2=CC=C(C3C4C=CC(C5=CC6C7=C(C=CCC7)S[C@@H]6C6C=CC=CC56)=CC4=C(C4=CC5C=CC=CC5C=C4)C4C=CC=CC43)CC2C=C1
InChIInChI=1S/C50H44S/c1-3-13-33-27-36(23-21-31(33)11-1)48-40-17-6-7-18-41(40)49(37-24-22-32-12-2-4-14-34(32)28-37)45-29-35(25-26-42(45)48)44-30-46-39-16-9-10-20-47(39)51-50(46)43-19-8-5-15-38(43)44/h1-8,10-15,17-26,28-30,32-34,38,40-43,46,48,50H,9,16,27H2/t32?,33?,34?,38?,40?,41?,42?,43?,46?,48?,50-/m1/s1
InChIKeyUAGDQFWAMKIWLH-SPRXVKSXSA-N
XLogP11.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.97
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole with MolForge

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Related Compounds

3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene
CID 123617076
N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine
CID 167396396
2-(4a,8a-dihydronaphthalen-2-yl)-3-(7,8-dihydronaphthalen-2-yl)-6,7-dinaphthalen-2-ylnaphthalene
CID 143742435
18-[(8aS)-6-[10-(3,4-dihydronaphthalen-2-yl)-3,4-dihydroanthracen-9-yl]-1,5,6,8a-tetrahydronaphthalen-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,9,11,15(20),16-heptaene
CID 129162926
2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
CID 170381922
2,4,4a,4b-tetrahydro-1H-phenanthren-3-one
CID 87964052
2-(4-methylphenyl)-1,8a-dihydronaphthalene
CID 140765452
12-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-6-(1,2-dihydrophenanthren-2-yl)-3-(3,4,5,6,9,10-hexahydrophenanthren-2-yl)-1,2,4b,10,10a,10b-hexahydrochrysene
CID 91099301
8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene
CID 88561783
CID 123495975
CID 123495975
2,3-dimethyl-1,8a-dihydronaphthalene
CID 143243652
6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene
CID 89176845

Frequently Asked Questions

What is the IUPAC name of (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole?
The IUPAC name of (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole (CID 166686471) is (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole.
What is the SMILES notation for (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole?
The canonical SMILES for (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole is C1=CC2=CC=C(C3C4C=CC(C5=CC6C7=C(C=CCC7)S[C@@H]6C6C=CC=CC56)=CC4=C(C4=CC5C=CC=CC5C=C4)C4C=CC=CC43)CC2C=C1.
What is the InChIKey of (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole?
The InChIKey is UAGDQFWAMKIWLH-SPRXVKSXSA-N. The full InChI is InChI=1S/C50H44S/c1-3-13-33-27-36(23-21-31(33)11-1)48-40-17-6-7-18-41(40)49(37-24-22-32-12-2-4-14-34(32)28-37)45-29-35(25-26-42(45)48)44-30-46-39-16-9-10-20-47(39)51-50(46)43-19-8-5-15-38(43)44/h1-8,10-15,17-26,28-30,32-34,38,40-43,46,48,50H,9,16,27H2/t32?,33?,34?,38?,40?,41?,42?,43?,46?,48?,50-/m1/s1.
What are the key properties of (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole?
(11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole has a molecular weight of 676.97 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-5-[9-(4a,8a-dihydronaphthalen-2-yl)-10-(1,8a-dihydronaphthalen-2-yl)-4a,8a,10,10a-tetrahydroanthracen-2-yl]-4a,6a,7,8,11a,11b-hexahydronaphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 166686471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).