5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile

C68H38N4S2 — CID 172519592

About 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile

5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile (PubChem CID 172519592) has the molecular formula C68H38N4S2 and a molecular weight of 980.24 g/mol. Its IUPAC name is 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile
• PubChem CID: 172519592
• Molecular Formula: C68H38N4S2
• Molecular Weight: 980.24 g/mol
• Exact Mass: 979.29
• IUPAC Name: 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3sc4c(ccc5c6ccc7c8ccccc8sc7c6n(-c6c(C#N)c(-c7ccccc7)c([N+]#[C-])c(-n7c8ccccc8c8c(-c9ccccc9)cccc87)c6-c6ccccc6)c54)c23)c([2H])c1[2H]
• InChI: InChI=1S/C68H38N4S2/c1-70-62-58(43-24-10-4-11-25-43)53(40-69)63(59(44-26-12-5-13-27-44)66(62)71-54-32-16-14-29-51(54)60-45(30-18-33-55(60)71)41-20-6-2-7-21-41)72-64-48(36-38-50-47-28-15-17-34-56(47)73-67(50)64)49-37-39-52-61-46(42-22-8-3-9-23-42)31-19-35-57(61)74-68(52)65(49)72/h2-39H/i3D,8D,9D,22D,23D
• InChIKey: YFNMJJJTRLLRNP-VZWRYIGSSA-N
• XLogP: 19.71
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.24
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile?

The IUPAC name of 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile (CID 172519592) is 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2cccc3sc4c(ccc5c6ccc7c8ccccc8sc7c6n(-c6c(C#N)c(-c7ccccc7)c([N+]#[C-])c(-n7c8ccccc8c8c(-c9ccccc9)cccc87)c6-c6ccccc6)c54)c23)c([2H])c1[2H].

What is the InChIKey of 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile?

The InChIKey is YFNMJJJTRLLRNP-VZWRYIGSSA-N. The full InChI is InChI=1S/C68H38N4S2/c1-70-62-58(43-24-10-4-11-25-43)53(40-69)63(59(44-26-12-5-13-27-44)66(62)71-54-32-16-14-29-51(54)60-45(30-18-33-55(60)71)41-20-6-2-7-21-41)72-64-48(36-38-50-47-28-15-17-34-56(47)73-67(50)64)49-37-39-52-61-46(42-22-8-3-9-23-42)31-19-35-57(61)74-68(52)65(49)72/h2-39H/i3D,8D,9D,22D,23D.

What are the key properties of 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile?

5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 980.24 g/mol, XLogP of 19.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2-[7-(2,3,4,5,6-pentadeuteriophenyl)-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl]-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 172519592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).