2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

C37H32N2O4S2 — CID 164954170

About 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 164954170) has the molecular formula C37H32N2O4S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
• PubChem CID: 164954170
• Molecular Formula: C37H32N2O4S2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.18
• IUPAC Name: 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
• SMILES: CC1(C)c2cc3cc(N=C4C(=O)C5CCCCC5C4=O)sc3cc2-c2cc3sc(N=C4C(=O)C5CCCCC5C4=O)cc3cc21
• InChI: InChI=1S/C37H32N2O4S2/c1-37(2)25-11-17-13-29(38-31-33(40)19-7-3-4-8-20(19)34(31)41)44-27(17)15-23(25)24-16-28-18(12-26(24)37)14-30(45-28)39-32-35(42)21-9-5-6-10-22(21)36(32)43/h11-16,19-22H,3-10H2,1-2H3
• InChIKey: JFBNKELYAPPCNN-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 93.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

The IUPAC name of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 164954170) is 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

What is the SMILES notation for 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

The canonical SMILES for 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is CC1(C)c2cc3cc(N=C4C(=O)C5CCCCC5C4=O)sc3cc2-c2cc3sc(N=C4C(=O)C5CCCCC5C4=O)cc3cc21.

What is the InChIKey of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

The InChIKey is JFBNKELYAPPCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O4S2/c1-37(2)25-11-17-13-29(38-31-33(40)19-7-3-4-8-20(19)34(31)41)44-27(17)15-23(25)24-16-28-18(12-26(24)37)14-30(45-28)39-32-35(42)21-9-5-6-10-22(21)36(32)43/h11-16,19-22H,3-10H2,1-2H3.

What are the key properties of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 632.81 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 164954170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).