2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione

C41H33NO2S — CID 166677713

About 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione

2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione (PubChem CID 166677713) has the molecular formula C41H33NO2S and a molecular weight of 603.79 g/mol. Its IUPAC name is 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione
• PubChem CID: 166677713
• Molecular Formula: C41H33NO2S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.22
• IUPAC Name: 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)N1c2sc(C=C4C(=O)c5ccccc5C4=O)cc2C(C)(C)c2cccc(c21)C3(C)C
• InChI: InChI=1S/C41H33NO2S/c1-39(2)28-15-10-9-12-23(28)26-20-32-34(21-31(26)39)42-35-29(40(32,3)4)16-11-17-30(35)41(5,6)33-19-22(45-38(33)42)18-27-36(43)24-13-7-8-14-25(24)37(27)44/h7-21H,1-6H3
• InChIKey: VHDCIJHBAIWJJV-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione?

The IUPAC name of 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione (CID 166677713) is 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione?

The canonical SMILES for 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione is CC1(C)c2ccccc2-c2cc3c(cc21)N1c2sc(C=C4C(=O)c5ccccc5C4=O)cc2C(C)(C)c2cccc(c21)C3(C)C.

What is the InChIKey of 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione?

The InChIKey is VHDCIJHBAIWJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO2S/c1-39(2)28-15-10-9-12-23(28)26-20-32-34(21-31(26)39)42-35-29(40(32,3)4)16-11-17-30(35)41(5,6)33-19-22(45-38(33)42)18-27-36(43)24-13-7-8-14-25(24)37(27)44/h7-21H,1-6H3.

What are the key properties of 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione?

2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione has a molecular weight of 603.79 g/mol, XLogP of 10.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 166677713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).