2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile

C62H34N4S2 — CID 172518841

About 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile

2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 172518841) has the molecular formula C62H34N4S2 and a molecular weight of 911.19 g/mol. Its IUPAC name is 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile
• PubChem CID: 172518841
• Molecular Formula: C62H34N4S2
• Molecular Weight: 911.19 g/mol
• Exact Mass: 910.30
• IUPAC Name: 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c4n(-c4c(C#N)c(-c5ccccc5)c([N+]#[C-])c(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)c4-c4ccccc4)c32)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)48-35-40(29-34-51(48)65)37-17-5-2-6-18-37)66-58-44(30-32-46-42-24-12-15-27-52(42)67-61(46)58)45-31-33-47-43-25-13-16-28-53(43)68-62(47)59(45)66/h2-35H/i12D,13D,15D,16D,24D,25D,27D,28D,30D,31D,32D,33D
• InChIKey: QIXGWNDENJFVGD-PUPFPXRVSA-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	911.19
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-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile?

The IUPAC name of 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile (CID 172518841) is 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c4n(-c4c(C#N)c(-c5ccccc5)c([N+]#[C-])c(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)c4-c4ccccc4)c32)c1[2H].

What is the InChIKey of 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile?

The InChIKey is QIXGWNDENJFVGD-PUPFPXRVSA-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)48-35-40(29-34-51(48)65)37-17-5-2-6-18-37)66-58-44(30-32-46-42-24-12-15-27-52(42)67-61(46)58)45-31-33-47-43-25-13-16-28-53(43)68-62(47)59(45)66/h2-35H/i12D,13D,15D,16D,24D,25D,27D,28D,30D,31D,32D,33D.

What are the key properties of 2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile?

2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 911.19 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-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-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-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 172518841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).