5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine

C30H39NS — CID 155595926

IUPAC5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine
SMILESCC1(C)CCC(C)(C)c2cc(Nc3csc4cc5c(cc34)C(C)(C)CCC5(C)C)ccc21
InChIInChI=1S/C30H39NS/c1-27(2)11-12-28(3,4)22-15-19(9-10-21(22)27)31-25-18-32-26-17-24-23(16-20(25)26)29(5,6)13-14-30(24,7)8/h9-10,15-18,31H,11-14H2,1-8H3
InChIKeyYWHQIJUTLHEJLA-UHFFFAOYSA-N
MW445.72 g/mol
LogP9.34
Rot. Bonds2

About 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine

5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine (PubChem CID 155595926) has the molecular formula C30H39NS and a molecular weight of 445.72 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine.

Molecular Properties

Compound Name5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine
PubChem CID155595926
Molecular FormulaC30H39NS
Molecular Weight445.72 g/mol
Exact Mass445.28
IUPAC Name5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine
SMILESCC1(C)CCC(C)(C)c2cc(Nc3csc4cc5c(cc34)C(C)(C)CCC5(C)C)ccc21
InChIInChI=1S/C30H39NS/c1-27(2)11-12-28(3,4)22-15-19(9-10-21(22)27)31-25-18-32-26-17-24-23(16-20(25)26)29(5,6)13-14-30(24,7)8/h9-10,15-18,31H,11-14H2,1-8H3
InChIKeyYWHQIJUTLHEJLA-UHFFFAOYSA-N
XLogP9.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.72
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine?
The IUPAC name of 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine (CID 155595926) is 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine.
What is the SMILES notation for 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine?
The canonical SMILES for 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine is CC1(C)CCC(C)(C)c2cc(Nc3csc4cc5c(cc34)C(C)(C)CCC5(C)C)ccc21.
What is the InChIKey of 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine?
The InChIKey is YWHQIJUTLHEJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NS/c1-27(2)11-12-28(3,4)22-15-19(9-10-21(22)27)31-25-18-32-26-17-24-23(16-20(25)26)29(5,6)13-14-30(24,7)8/h9-10,15-18,31H,11-14H2,1-8H3.
What are the key properties of 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine?
5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine has a molecular weight of 445.72 g/mol, XLogP of 9.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine is sourced from PubChem (CID 155595926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).