[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

C38H52S — CID 155397113

IUPAC[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
SMILESCC1=Cc2c(cc3c(c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCC3)C1S(C)(C)C1C(C)=C(C)C(C)=C1C
InChIInChI=1S/C38H52S/c1-22-17-32-33(35(22)39(12,13)36-25(4)23(2)24(3)26(36)5)20-27-15-14-16-31(27)34(32)28-18-29(37(6,7)8)21-30(19-28)38(9,10)11/h17-21,35-36H,14-16H2,1-13H3
InChIKeyKHLMJFWWJQAZPP-UHFFFAOYSA-N
MW540.90 g/mol
LogP11.01
Rot. Bonds3

About [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

[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 (PubChem CID 155397113) has the molecular formula C38H52S and a molecular weight of 540.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155397113
Molecular FormulaC38H52S
Molecular Weight540.90 g/mol
Exact Mass540.38
IUPAC Name[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
SMILESCC1=Cc2c(cc3c(c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCC3)C1S(C)(C)C1C(C)=C(C)C(C)=C1C
InChIInChI=1S/C38H52S/c1-22-17-32-33(35(22)39(12,13)36-25(4)23(2)24(3)26(36)5)20-27-15-14-16-31(27)34(32)28-18-29(37(6,7)8)21-30(19-28)38(9,10)11/h17-21,35-36H,14-16H2,1-13H3
InChIKeyKHLMJFWWJQAZPP-UHFFFAOYSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.90
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=Cc2c(cc3c(c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCC3)C1S(C)(C)C1C(C)=C(C)C(C)=C1C.
What is the InChIKey of [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?
The InChIKey is KHLMJFWWJQAZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52S/c1-22-17-32-33(35(22)39(12,13)36-25(4)23(2)24(3)26(36)5)20-27-15-14-16-31(27)34(32)28-18-29(37(6,7)8)21-30(19-28)38(9,10)11/h17-21,35-36H,14-16H2,1-13H3.
What are the key properties of [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?
[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 has a molecular weight of 540.90 g/mol, XLogP of 11.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155397113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).