2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione

C36H31NO2S3 — CID 122449553

IUPAC2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCC(C)(C)c1cc(-n2c3ccsc3c3sc(-c4ccc(C=C5C(=O)c6ccccc6C5=O)s4)cc32)cc(C(C)(C)C)c1
InChIInChI=1S/C36H31NO2S3/c1-35(2,3)20-15-21(36(4,5)6)17-22(16-20)37-27-13-14-40-33(27)34-28(37)19-30(42-34)29-12-11-23(41-29)18-26-31(38)24-9-7-8-10-25(24)32(26)39/h7-19H,1-6H3
InChIKeyGQAJRADUAMYDHA-UHFFFAOYSA-N
MW605.85 g/mol
LogP10.69
Rot. Bonds3

About 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 122449553) has the molecular formula C36H31NO2S3 and a molecular weight of 605.85 g/mol. Its IUPAC name is 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID122449553
Molecular FormulaC36H31NO2S3
Molecular Weight605.85 g/mol
Exact Mass605.15
IUPAC Name2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCC(C)(C)c1cc(-n2c3ccsc3c3sc(-c4ccc(C=C5C(=O)c6ccccc6C5=O)s4)cc32)cc(C(C)(C)C)c1
InChIInChI=1S/C36H31NO2S3/c1-35(2,3)20-15-21(36(4,5)6)17-22(16-20)37-27-13-14-40-33(27)34-28(37)19-30(42-34)29-12-11-23(41-29)18-26-31(38)24-9-7-8-10-25(24)32(26)39/h7-19H,1-6H3
InChIKeyGQAJRADUAMYDHA-UHFFFAOYSA-N
XLogP10.69
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.85
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 122449553) is 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CC(C)(C)c1cc(-n2c3ccsc3c3sc(-c4ccc(C=C5C(=O)c6ccccc6C5=O)s4)cc32)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is GQAJRADUAMYDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO2S3/c1-35(2,3)20-15-21(36(4,5)6)17-22(16-20)37-27-13-14-40-33(27)34-28(37)19-30(42-34)29-12-11-23(41-29)18-26-31(38)24-9-7-8-10-25(24)32(26)39/h7-19H,1-6H3.
What are the key properties of 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 605.85 g/mol, XLogP of 10.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 122449553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).