3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C49H45NS — CID 59801103

IUPAC3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCC1(C)Cc2cc(Cc3ccc4cc(/C=C/c5ccc6cc(-c7ccc(-c8ccccc8)s7)ccc6c5)ccc4c3)cc3c2N(C1)CC(C)(C)C3
InChIInChI=1S/C49H45NS/c1-48(2)29-43-26-36(27-44-30-49(3,4)32-50(31-48)47(43)44)22-35-14-17-38-23-33(12-15-39(38)25-35)10-11-34-13-16-41-28-42(19-18-40(41)24-34)46-21-20-45(51-46)37-8-6-5-7-9-37/h5-21,23-28H,22,29-32H2,1-4H3/b11-10+
InChIKeyRRUWEXIOGJJTFY-ZHACJKMWSA-N
MW679.97 g/mol
LogP13.12
Rot. Bonds6

About 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 59801103) has the molecular formula C49H45NS and a molecular weight of 679.97 g/mol. Its IUPAC name is 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID59801103
Molecular FormulaC49H45NS
Molecular Weight679.97 g/mol
Exact Mass679.33
IUPAC Name3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCC1(C)Cc2cc(Cc3ccc4cc(/C=C/c5ccc6cc(-c7ccc(-c8ccccc8)s7)ccc6c5)ccc4c3)cc3c2N(C1)CC(C)(C)C3
InChIInChI=1S/C49H45NS/c1-48(2)29-43-26-36(27-44-30-49(3,4)32-50(31-48)47(43)44)22-35-14-17-38-23-33(12-15-39(38)25-35)10-11-34-13-16-41-28-42(19-18-40(41)24-34)46-21-20-45(51-46)37-8-6-5-7-9-37/h5-21,23-28H,22,29-32H2,1-4H3/b11-10+
InChIKeyRRUWEXIOGJJTFY-ZHACJKMWSA-N
XLogP13.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.97
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 59801103) is 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is CC1(C)Cc2cc(Cc3ccc4cc(/C=C/c5ccc6cc(-c7ccc(-c8ccccc8)s7)ccc6c5)ccc4c3)cc3c2N(C1)CC(C)(C)C3.
What is the InChIKey of 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is RRUWEXIOGJJTFY-ZHACJKMWSA-N. The full InChI is InChI=1S/C49H45NS/c1-48(2)29-43-26-36(27-44-30-49(3,4)32-50(31-48)47(43)44)22-35-14-17-38-23-33(12-15-39(38)25-35)10-11-34-13-16-41-28-42(19-18-40(41)24-34)46-21-20-45(51-46)37-8-6-5-7-9-37/h5-21,23-28H,22,29-32H2,1-4H3/b11-10+.
What are the key properties of 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 679.97 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,11,11-tetramethyl-7-[[6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 59801103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).