N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide

C34H18N6O2S6 — CID 164967549

About N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide

N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 164967549) has the molecular formula C34H18N6O2S6 and a molecular weight of 734.96 g/mol. Its IUPAC name is N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

• Compound Name: N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
• PubChem CID: 164967549
• Molecular Formula: C34H18N6O2S6
• Molecular Weight: 734.96 g/mol
• Exact Mass: 733.98
• IUPAC Name: N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
• SMILES: [C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(-c3ccc(N=C(C#N)[N+]#[C-])s3)cc2OC5(C)C)s1
• InChI: InChI=1S/C34H18N6O2S6/c1-33(2)25-29(27-15(41-33)11-19(45-27)17-7-9-23(43-17)39-21(13-35)37-5)47-32-26-30(48-31(25)32)28-16(42-34(26,3)4)12-20(46-28)18-8-10-24(44-18)40-22(14-36)38-6/h7-12H,1-4H3
• InChIKey: UEUGYHZSHCRBPF-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 99.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.96
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?

The IUPAC name of N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide (CID 164967549) is N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide.

What is the SMILES notation for N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?

The canonical SMILES for N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(-c3ccc(N=C(C#N)[N+]#[C-])s3)cc2OC5(C)C)s1.

What is the InChIKey of N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?

The InChIKey is UEUGYHZSHCRBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N6O2S6/c1-33(2)25-29(27-15(41-33)11-19(45-27)17-7-9-23(43-17)39-21(13-35)37-5)47-32-26-30(48-31(25)32)28-16(42-34(26,3)4)12-20(46-28)18-8-10-24(44-18)40-22(14-36)38-6/h7-12H,1-4H3.

What are the key properties of N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?

N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 734.96 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 164967549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).