3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile

C68H38N4S2 — CID 172519184

About 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile

3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile (PubChem CID 172519184) has the molecular formula C68H38N4S2 and a molecular weight of 990.31 g/mol. Its IUPAC name is 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
• PubChem CID: 172519184
• Molecular Formula: C68H38N4S2
• Molecular Weight: 990.31 g/mol
• Exact Mass: 989.35
• IUPAC Name: 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c4ccccc4n(-c4c([N+]#[C-])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c(C#N)c(-n5c6c(ccc7c8ccccc8sc76)c6ccc7c8cc(-c9ccccc9)ccc8sc7c65)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C68H38N4S2/c1-70-62-60(43-22-10-4-11-23-43)55(40-69)63(61(44-24-12-5-13-25-44)66(62)71-56-28-16-14-26-47(56)48-32-30-46(39-57(48)71)42-20-8-3-9-21-42)72-64-50(33-35-52-49-27-15-17-29-58(49)73-67(52)64)51-34-36-53-54-38-45(41-18-6-2-7-19-41)31-37-59(54)74-68(53)65(51)72/h2-39H/i3D,4D,5D,8D,9D,10D,11D,12D,13D,20D,21D,22D,23D,24D,25D
• InChIKey: FVIAEDYHEGLANS-MUHWJXJWSA-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	990.31
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 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The IUPAC name of 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile (CID 172519184) is 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile.

What is the SMILES notation for 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The canonical SMILES for 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c4ccccc4n(-c4c([N+]#[C-])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c(C#N)c(-n5c6c(ccc7c8ccccc8sc76)c6ccc7c8cc(-c9ccccc9)ccc8sc7c65)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H].

What is the InChIKey of 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

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

What are the key properties of 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile has a molecular weight of 990.31 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 3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile is sourced from PubChem (CID 172519184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).