[9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane

C45H68S — CID 155117217

IUPAC[9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane
SMILESCCCS(C)(c1c(C)c(C)cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc12)CCC3)C1C(C)C(C)C(C)C(C)C1(C)C
InChIInChI=1S/C45H68S/c1-17-21-46(16,42-31(6)29(4)30(5)32(7)45(42,14)15)41-28(3)27(2)22-38-39(41)25-33-19-18-20-37(33)40(38)34-23-35(43(8,9)10)26-36(24-34)44(11,12)13/h22-26,29-32,42H,17-21H2,1-16H3
InChIKeyUGRJUHMRUDFTEZ-UHFFFAOYSA-N
MW641.11 g/mol
LogP13.36
Rot. Bonds5

About [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane

[9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane (PubChem CID 155117217) has the molecular formula C45H68S and a molecular weight of 641.11 g/mol. Its IUPAC name is [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane.

Molecular Properties

Compound Name[9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane
PubChem CID155117217
Molecular FormulaC45H68S
Molecular Weight641.11 g/mol
Exact Mass640.50
IUPAC Name[9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane
SMILESCCCS(C)(c1c(C)c(C)cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc12)CCC3)C1C(C)C(C)C(C)C(C)C1(C)C
InChIInChI=1S/C45H68S/c1-17-21-46(16,42-31(6)29(4)30(5)32(7)45(42,14)15)41-28(3)27(2)22-38-39(41)25-33-19-18-20-37(33)40(38)34-23-35(43(8,9)10)26-36(24-34)44(11,12)13/h22-26,29-32,42H,17-21H2,1-16H3
InChIKeyUGRJUHMRUDFTEZ-UHFFFAOYSA-N
XLogP13.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.11
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane?
The IUPAC name of [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane (CID 155117217) is [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane.
What is the SMILES notation for [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane?
The canonical SMILES for [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane is CCCS(C)(c1c(C)c(C)cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(cc12)CCC3)C1C(C)C(C)C(C)C(C)C1(C)C.
What is the InChIKey of [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane?
The InChIKey is UGRJUHMRUDFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68S/c1-17-21-46(16,42-31(6)29(4)30(5)32(7)45(42,14)15)41-28(3)27(2)22-38-39(41)25-33-19-18-20-37(33)40(38)34-23-35(43(8,9)10)26-36(24-34)44(11,12)13/h22-26,29-32,42H,17-21H2,1-16H3.
What are the key properties of [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane?
[9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane has a molecular weight of 641.11 g/mol, XLogP of 13.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3,5-ditert-butylphenyl)-6,7-dimethyl-2,3-dihydro-1H-cyclopenta[g]naphthalen-5-yl]-(2,2,3,4,5,6-hexamethylcyclohexyl)-methyl-propyl-λ4-sulfane is sourced from PubChem (CID 155117217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).