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

C44H34N6O4S — CID 164973112

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

2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile (PubChem CID 164973112) has the molecular formula C44H34N6O4S and a molecular weight of 742.86 g/mol. Its IUPAC name is 2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile
• PubChem CID: 164973112
• Molecular Formula: C44H34N6O4S
• Molecular Weight: 742.86 g/mol
• Exact Mass: 742.24
• IUPAC Name: 2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile
• SMILES: [C-]#[N+]C1CC2C(=O)C(=NC3=Cc4cc5sc6cc7c(cc6c5cc4C3(C)C)C(C)(C)C(N=C3C(=O)C4CC(C#N)C(C#N)CC4C3=O)=C7)C(=O)C2CC1[N+]#[C-]
• InChI: InChI=1S/C44H34N6O4S/c1-43(2)29-13-23-24-14-30-20(12-36(44(30,3)4)50-38-41(53)27-15-31(47-5)32(48-6)16-28(27)42(38)54)10-34(24)55-33(23)9-19(29)11-35(43)49-37-39(51)25-7-21(17-45)22(18-46)8-26(25)40(37)52/h9-14,21-22,25-28,31-32H,7-8,15-16H2,1-4H3
• InChIKey: CBKPWKZOESGSRF-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 149.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.86
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile (CID 164973112) is 2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile.

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

The canonical SMILES for 2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile is [C-]#[N+]C1CC2C(=O)C(=NC3=Cc4cc5sc6cc7c(cc6c5cc4C3(C)C)C(C)(C)C(N=C3C(=O)C4CC(C#N)C(C#N)CC4C3=O)=C7)C(=O)C2CC1[N+]#[C-].

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

The InChIKey is CBKPWKZOESGSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N6O4S/c1-43(2)29-13-23-24-14-30-20(12-36(44(30,3)4)50-38-41(53)27-15-31(47-5)32(48-6)16-28(27)42(38)54)10-34(24)55-33(23)9-19(29)11-35(43)49-37-39(51)25-7-21(17-45)22(18-46)8-26(25)40(37)52/h9-14,21-22,25-28,31-32H,7-8,15-16H2,1-4H3.

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

2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile has a molecular weight of 742.86 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[16-[(5,6-diisocyano-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,17,17-tetramethyl-11-thiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroindene-5,6-dicarbonitrile is sourced from PubChem (CID 164973112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).