2-(10,20-diphenyl-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(24),20,22,26-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

C74H42N4S2 — CID 172519028

About 2-(10,20-diphenyl-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(24),20,22,26-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-(10,20-diphenyl-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(24),20,22,26-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 172519028) has the molecular formula C74H42N4S2 and a molecular weight of 1066.40 g/mol. Its IUPAC name is 2-(10,20-diphenyl-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(24),20,22,26-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-(10,20-diphenyl-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(24),20,22,26-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: 172519028
• Molecular Formula: C74H42N4S2
• Molecular Weight: 1066.40 g/mol
• Exact Mass: 1065.38
• IUPAC Name: 2-(10,20-diphenyl-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(24),20,22,26-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(ccc7c8cccc(-c9ccccc9)c8sc76)c6ccc7c8cccc(-c9ccccc9)c8sc7c65)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C74H42N4S2/c1-76-66-64(48-27-13-5-14-28-48)61(44-75)67(65(49-29-15-6-16-30-49)70(66)77-62-36-18-17-31-53(62)54-38-37-50(43-63(54)77)45-21-7-2-8-22-45)78-68-55(39-41-59-57-34-19-32-51(71(57)79-73(59)68)46-23-9-3-10-24-46)56-40-42-60-58-35-20-33-52(47-25-11-4-12-26-47)72(58)80-74(60)69(56)78/h2-43H/i2D,5D,6D,7D,8D,13D,14D,15D,16D,21D,22D,27D,28D,29D,30D
• InChIKey: ARYGHZKDOODQAN-PVVBYELASA-N
• XLogP: 21.37
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.40
LogP ≤ 5	21.37
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-(10,20-diphenyl-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(24),20,22,26-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-(10,20-diphenyl-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(24),20,22,26-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 172519028) is 2-(10,20-diphenyl-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(24),20,22,26-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-(10,20-diphenyl-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(24),20,22,26-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-(10,20-diphenyl-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(24),20,22,26-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(ccc7c8cccc(-c9ccccc9)c8sc76)c6ccc7c8cccc(-c9ccccc9)c8sc7c65)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H].

What is the InChIKey of 2-(10,20-diphenyl-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(24),20,22,26-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 ARYGHZKDOODQAN-PVVBYELASA-N. The full InChI is InChI=1S/C74H42N4S2/c1-76-66-64(48-27-13-5-14-28-48)61(44-75)67(65(49-29-15-6-16-30-49)70(66)77-62-36-18-17-31-53(62)54-38-37-50(43-63(54)77)45-21-7-2-8-22-45)78-68-55(39-41-59-57-34-19-32-51(71(57)79-73(59)68)46-23-9-3-10-24-46)56-40-42-60-58-35-20-33-52(47-25-11-4-12-26-47)72(58)80-74(60)69(56)78/h2-43H/i2D,5D,6D,7D,8D,13D,14D,15D,16D,21D,22D,27D,28D,29D,30D.

What are the key properties of 2-(10,20-diphenyl-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(24),20,22,26-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-(10,20-diphenyl-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(24),20,22,26-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 1066.40 g/mol, XLogP of 21.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,20-diphenyl-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(24),20,22,26-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 172519028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).