5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

C68H36N4S2 — CID 176850024

About 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (PubChem CID 176850024) has the molecular formula C68H36N4S2 and a molecular weight of 982.25 g/mol. Its IUPAC name is 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
• PubChem CID: 176850024
• Molecular Formula: C68H36N4S2
• Molecular Weight: 982.25 g/mol
• Exact Mass: 981.29
• IUPAC Name: 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c3ccc3c4ccc5c6ccccc6sc5c4n(-c4c(C#N)c(-c5ccccc5)c([N+]#[C-])c(-n5c6cccc7c8c([2H])c([2H])c([2H])c([2H])c8c8cccc5c8c76)c4-c4ccccc4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C68H36N4S2/c1-70-61-57(40-20-7-3-8-21-40)53(38-69)62(58(41-22-9-4-10-23-41)65(61)71-54-31-16-28-46-43-24-11-12-25-44(43)47-29-17-32-55(71)60(47)59(46)54)72-63-48(34-36-51-45-26-13-14-33-56(45)73-67(51)63)49-35-37-52-50-30-15-27-42(39-18-5-2-6-19-39)66(50)74-68(52)64(49)72/h2-37H/i2D,5D,6D,11D,12D,18D,19D,24D,25D
• InChIKey: XXXFZOXAQMKAEJ-XBJBEFTLSA-N
• XLogP: 19.78
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.25
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The IUPAC name of 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (CID 176850024) is 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

What is the SMILES notation for 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The canonical SMILES for 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c3ccc3c4ccc5c6ccccc6sc5c4n(-c4c(C#N)c(-c5ccccc5)c([N+]#[C-])c(-n5c6cccc7c8c([2H])c([2H])c([2H])c([2H])c8c8cccc5c8c76)c4-c4ccccc4)c32)c([2H])c1[2H].

What is the InChIKey of 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The InChIKey is XXXFZOXAQMKAEJ-XBJBEFTLSA-N. The full InChI is InChI=1S/C68H36N4S2/c1-70-61-57(40-20-7-3-8-21-40)53(38-69)62(58(41-22-9-4-10-23-41)65(61)71-54-31-16-28-46-43-24-11-12-25-44(43)47-29-17-32-55(71)60(47)59(46)54)72-63-48(34-36-51-45-26-13-14-33-56(45)73-67(51)63)49-35-37-52-50-30-15-27-42(39-18-5-2-6-19-39)66(50)74-68(52)64(49)72/h2-37H/i2D,5D,6D,11D,12D,18D,19D,24D,25D.

What are the key properties of 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile has a molecular weight of 982.25 g/mol, XLogP of 19.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2-[10-(2,3,4,5,6-pentadeuteriophenyl)-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]-3,6-diphenyl-4-(7,8,9,10-tetradeuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is sourced from PubChem (CID 176850024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).