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

C62H34N4S2 — CID 172518991

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

2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (PubChem CID 172518991) has the molecular formula C62H34N4S2 and a molecular weight of 914.21 g/mol. Its IUPAC name is 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 172518991
• Molecular Formula: C62H34N4S2
• Molecular Weight: 914.21 g/mol
• Exact Mass: 913.32
• IUPAC Name: 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-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)c6ccc7c8ccccc8sc7c65)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C62H34N4S2/c1-64-56-54(38-19-7-3-8-20-38)49(36-63)57(55(39-21-9-4-10-22-39)60(56)65-50-26-14-11-23-41(50)42-30-29-40(35-51(42)65)37-17-5-2-6-18-37)66-58-45(31-33-47-43-24-12-15-27-52(43)67-61(47)58)46-32-34-48-44-25-13-16-28-53(44)68-62(48)59(46)66/h2-35H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,17D,18D,19D,20D,21D,22D
• InChIKey: AUHHSSQQNXMPSF-LPAUSUEKSA-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 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (CID 172518991) is 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-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)c6ccc7c8ccccc8sc7c65)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H].

What is the InChIKey of 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

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

What are the key properties of 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(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 2-(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)-5-isocyano-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 172518991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).