4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile

C68H36N4OS2 — CID 172519472

About 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile

4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile (PubChem CID 172519472) has the molecular formula C68H36N4OS2 and a molecular weight of 989.20 g/mol. Its IUPAC name is 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
• PubChem CID: 172519472
• Molecular Formula: C68H36N4OS2
• Molecular Weight: 989.20 g/mol
• Exact Mass: 988.23
• IUPAC Name: 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3c4oc5c(-c6ccccc6)cccc5c4ccc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C68H36N4OS2/c1-70-60-57(40-20-7-3-8-21-40)52(38-69)61(71-53-29-14-11-26-51(53)59-54(71)37-36-48-47-28-17-27-42(65(47)73-66(48)59)39-18-5-2-6-19-39)58(41-22-9-4-10-23-41)64(60)72-62-45(32-34-49-43-24-12-15-30-55(43)74-67(49)62)46-33-35-50-44-25-13-16-31-56(44)75-68(50)63(46)72/h2-37H
• InChIKey: PEYRYZMBXBZXHR-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 51.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.20
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?

The IUPAC name of 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile (CID 172519472) is 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile.

What is the SMILES notation for 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?

The canonical SMILES for 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3c4oc5c(-c6ccccc6)cccc5c4ccc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?

The InChIKey is PEYRYZMBXBZXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N4OS2/c1-70-60-57(40-20-7-3-8-21-40)52(38-69)61(71-53-29-14-11-26-51(53)59-54(71)37-36-48-47-28-17-27-42(65(47)73-66(48)59)39-18-5-2-6-19-39)58(41-22-9-4-10-23-41)64(60)72-62-45(32-34-49-43-24-12-15-30-55(43)74-67(49)62)46-33-35-50-44-25-13-16-31-56(44)75-68(50)63(46)72/h2-37H.

What are the key properties of 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?

4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 989.20 g/mol, XLogP of 19.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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-isocyano-2,5-diphenyl-6-(11-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 172519472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).