2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

C54H28N8O2S10 — CID 164985280

About 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (PubChem CID 164985280) has the molecular formula C54H28N8O2S10 and a molecular weight of 1141.54 g/mol. Its IUPAC name is 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

Molecular Properties

• Compound Name: 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
• PubChem CID: 164985280
• Molecular Formula: C54H28N8O2S10
• Molecular Weight: 1141.54 g/mol
• Exact Mass: 1139.95
• IUPAC Name: 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
• SMILES: Cn1c2cc(C=C3C(=S)c4ccccc4C3=S)sc2c2sc(C=C3C(=S)c4ccccc4C3=S)cc21.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)c2sc(-c4sc(N=C(C#N)C#N)cc4OC)cc2n3C)s1)[N+]#[C-]
• InChI: InChI=1S/C29H15NS6.C25H13N7O2S4/c1-30-22-12-14(10-20-24(31)16-6-2-3-7-17(16)25(20)32)35-28(22)29-23(30)13-15(36-29)11-21-26(33)18-8-4-5-9-19(18)27(21)34;1-28-25(29-2)31-20-9-16(34-5)24(38-20)18-7-14-22(36-18)21-13(32(14)3)6-17(35-21)23-15(33-4)8-19(37-23)30-12(10-26)11-27/h2-13H,1H3;6-9H,3-5H3
• InChIKey: GBLQNOKEPNDVTO-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 109.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.54
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The IUPAC name of 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (CID 164985280) is 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

What is the SMILES notation for 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The canonical SMILES for 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is Cn1c2cc(C=C3C(=S)c4ccccc4C3=S)sc2c2sc(C=C3C(=S)c4ccccc4C3=S)cc21.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)c2sc(-c4sc(N=C(C#N)C#N)cc4OC)cc2n3C)s1)[N+]#[C-].

What is the InChIKey of 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The InChIKey is GBLQNOKEPNDVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15NS6.C25H13N7O2S4/c1-30-22-12-14(10-20-24(31)16-6-2-3-7-17(16)25(20)32)35-28(22)29-23(30)13-15(36-29)11-21-26(33)18-8-4-5-9-19(18)27(21)34;1-28-25(29-2)31-20-9-16(34-5)24(38-20)18-7-14-22(36-18)21-13(32(14)3)6-17(35-21)23-15(33-4)8-19(37-23)30-12(10-26)11-27/h2-13H,1H3;6-9H,3-5H3.

What are the key properties of 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile has a molecular weight of 1141.54 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is sourced from PubChem (CID 164985280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).