[4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane

C54H62OS — CID 167284148

IUPAC[4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane
SMILESCOc1c(C(C)(C)C)cc2c(c1-c1cc(C)cc(C)c1)C=C(C)C2S(C)(C)C1C(C)=Cc2c(-c3cc(C)cc(C)c3)c3c(c(-c4cc(C)cc(C)c4)c21)CCC3
InChIInChI=1S/C54H62OS/c1-30-18-31(2)22-38(21-30)47-41-16-15-17-42(41)48(39-23-32(3)19-33(4)24-39)50-45(47)28-37(8)53(50)56(13,14)52-36(7)27-43-44(52)29-46(54(9,10)11)51(55-12)49(43)40-25-34(5)20-35(6)26-40/h18-29,52-53H,15-17H2,1-14H3
InChIKeyDSZFAGRIABKZBR-UHFFFAOYSA-N
MW759.16 g/mol
LogP15.01
Rot. Bonds6

About [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane

[4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane (PubChem CID 167284148) has the molecular formula C54H62OS and a molecular weight of 759.16 g/mol. Its IUPAC name is [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name[4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane
PubChem CID167284148
Molecular FormulaC54H62OS
Molecular Weight759.16 g/mol
Exact Mass758.45
IUPAC Name[4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane
SMILESCOc1c(C(C)(C)C)cc2c(c1-c1cc(C)cc(C)c1)C=C(C)C2S(C)(C)C1C(C)=Cc2c(-c3cc(C)cc(C)c3)c3c(c(-c4cc(C)cc(C)c4)c21)CCC3
InChIInChI=1S/C54H62OS/c1-30-18-31(2)22-38(21-30)47-41-16-15-17-42(41)48(39-23-32(3)19-33(4)24-39)50-45(47)28-37(8)53(50)56(13,14)52-36(7)27-43-44(52)29-46(54(9,10)11)51(55-12)49(43)40-25-34(5)20-35(6)26-40/h18-29,52-53H,15-17H2,1-14H3
InChIKeyDSZFAGRIABKZBR-UHFFFAOYSA-N
XLogP15.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.16
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane with MolForge

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Related Compounds

[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-[4-(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-dimethylsilane
CID 153321039
[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-[4-(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-dimethylsilane
CID 153406054
N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine
CID 146539485
[4-(3,5-ditert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfane
CID 155397113
5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene
CID 153321034
[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
CID 178126142
6-tert-butyl-4-(3,5-dimethylphenyl)-2-(2,2-dimethylpropyl)-5-methoxy-1H-indene
CID 153438197
CID 153406048
CID 153406048
(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)-chloro-dimethylsilane
CID 71231037
CID 174186069
CID 174186069
4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 175701271
[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-[4-(4-tert-butylphenyl)-2,6-dimethyl-1H-inden-1-yl]-dimethylsilane
CID 90229254

Frequently Asked Questions

What is the IUPAC name of [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane?
The IUPAC name of [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane (CID 167284148) is [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane.
What is the SMILES notation for [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane?
The canonical SMILES for [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane is COc1c(C(C)(C)C)cc2c(c1-c1cc(C)cc(C)c1)C=C(C)C2S(C)(C)C1C(C)=Cc2c(-c3cc(C)cc(C)c3)c3c(c(-c4cc(C)cc(C)c4)c21)CCC3.
What is the InChIKey of [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane?
The InChIKey is DSZFAGRIABKZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62OS/c1-30-18-31(2)22-38(21-30)47-41-16-15-17-42(41)48(39-23-32(3)19-33(4)24-39)50-45(47)28-37(8)53(50)56(13,14)52-36(7)27-43-44(52)29-46(54(9,10)11)51(55-12)49(43)40-25-34(5)20-35(6)26-40/h18-29,52-53H,15-17H2,1-14H3.
What are the key properties of [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane?
[4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane has a molecular weight of 759.16 g/mol, XLogP of 15.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane is sourced from PubChem (CID 167284148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).