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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

C62H34N4S2 — CID 172519164

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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (PubChem CID 172519164) has the molecular formula C62H34N4S2 and a molecular weight of 914.21 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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 172519164
• Molecular Formula: C62H34N4S2
• Molecular Weight: 914.21 g/mol
• Exact Mass: 913.32
• 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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C#N)c(-n3c4ccccc4c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-n3c4c(ccc5c6ccccc6sc54)c4ccc5c6ccccc6sc5c43)c2[N+]#[C-])c([2H])c1[2H]
• InChI: InChI=1S/C62H34N4S2/c1-64-56-53(38-20-7-3-8-21-38)48(36-63)57(65-49-28-14-11-26-47(49)55-40(27-17-29-50(55)65)37-18-5-2-6-19-37)54(39-22-9-4-10-23-39)60(56)66-58-43(32-34-45-41-24-12-15-30-51(41)67-61(45)58)44-33-35-46-42-25-13-16-31-52(42)68-62(46)59(44)66/h2-35H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,18D,19D,20D,21D,22D,23D
• InChIKey: HYJFQRCJLJJVPT-YVCSXRIDSA-N
• XLogP: 18.04
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.21
LogP ≤ 5	18.04
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 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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (CID 172519164) 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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2c(C#N)c(-n3c4ccccc4c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-n3c4c(ccc5c6ccccc6sc54)c4ccc5c6ccccc6sc5c43)c2[N+]#[C-])c([2H])c1[2H].

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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is HYJFQRCJLJJVPT-YVCSXRIDSA-N. The full InChI is InChI=1S/C62H34N4S2/c1-64-56-53(38-20-7-3-8-21-38)48(36-63)57(65-49-28-14-11-26-47(49)55-40(27-17-29-50(55)65)37-18-5-2-6-19-37)54(39-22-9-4-10-23-39)60(56)66-58-43(32-34-45-41-24-12-15-30-51(41)67-61(45)58)44-33-35-46-42-25-13-16-31-52(42)68-62(46)59(44)66/h2-35H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,18D,19D,20D,21D,22D,23D.

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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 914.21 g/mol, XLogP of 18.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 172519164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).