2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C39H30N2O2S — CID 145410974

About 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 145410974) has the molecular formula C39H30N2O2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 145410974
• Molecular Formula: C39H30N2O2S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: C=C/C(=C\C=C/C)N(c1ccccc1)c1cnc2c(c1)C(C)(C)c1cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc1-2
• InChI: InChI=1S/C39H30N2O2S/c1-5-7-15-26(6-2)41(27-16-9-8-10-17-27)28-20-33-35(40-23-28)38-34(39(33,3)4)22-29(44-38)21-32-36(42)30-18-24-13-11-12-14-25(24)19-31(30)37(32)43/h5-23H,2H2,1,3-4H3/b7-5-,26-15+
• InChIKey: GOVGSXDTNPPWNI-RCBCUTGLSA-N
• XLogP: 9.85
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 145410974) is 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is C=C/C(=C\C=C/C)N(c1ccccc1)c1cnc2c(c1)C(C)(C)c1cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc1-2.

What is the InChIKey of 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is GOVGSXDTNPPWNI-RCBCUTGLSA-N. The full InChI is InChI=1S/C39H30N2O2S/c1-5-7-15-26(6-2)41(27-16-9-8-10-17-27)28-20-33-35(40-23-28)38-34(39(33,3)4)22-29(44-38)21-32-36(42)30-18-24-13-11-12-14-25(24)19-31(30)37(32)43/h5-23H,2H2,1,3-4H3/b7-5-,26-15+.

What are the key properties of 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 590.75 g/mol, XLogP of 9.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 145410974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).