2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

C38H36N2O6S2 — CID 164961225

About 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 164961225) has the molecular formula C38H36N2O6S2 and a molecular weight of 680.85 g/mol. Its IUPAC name is 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
• PubChem CID: 164961225
• Molecular Formula: C38H36N2O6S2
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.20
• IUPAC Name: 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
• SMILES: CC1(C)Oc2cc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)cc1OC3(C)C
• InChI: InChI=1S/C38H36N2O6S2/c1-37(2)23-13-22-24(14-21(23)35-25(45-37)15-27(47-35)39-29-31(41)17-9-5-6-10-18(17)32(29)42)38(3,4)46-26-16-28(48-36(22)26)40-30-33(43)19-11-7-8-12-20(19)34(30)44/h13-20H,5-12H2,1-4H3
• InChIKey: ZZRMQQSNTMQKET-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 111.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 164961225) is 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is CC1(C)Oc2cc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)cc1OC3(C)C.

What is the InChIKey of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

The InChIKey is ZZRMQQSNTMQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O6S2/c1-37(2)23-13-22-24(14-21(23)35-25(45-37)15-27(47-35)39-29-31(41)17-9-5-6-10-18(17)32(29)42)38(3,4)46-26-16-28(48-36(22)26)40-30-33(43)19-11-7-8-12-20(19)34(30)44/h13-20H,5-12H2,1-4H3.

What are the key properties of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 680.85 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 10 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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 164961225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).