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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile

C68H39N3S2 — CID 172518953

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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile (PubChem CID 172518953) has the molecular formula C68H39N3S2 and a molecular weight of 962.22 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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile
• PubChem CID: 172518953
• Molecular Formula: C68H39N3S2
• Molecular Weight: 962.22 g/mol
• Exact Mass: 961.26
• 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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c1-c1ccccc1
• InChI: InChI=1S/C68H39N3S2/c1-70-63-60(46-29-15-6-16-30-46)64(71-65-50(35-37-52-48-31-17-19-33-57(48)72-67(52)65)51-36-38-53-49-32-18-20-34-58(49)73-68(53)66(51)71)56(41-69)59(45-27-13-5-14-28-45)62(63)61-54(43-23-9-3-10-24-43)39-47(42-21-7-2-8-22-42)40-55(61)44-25-11-4-12-26-44/h2-40H
• InChIKey: VDFGTRRPFNURER-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 33.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.22
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile (CID 172518953) 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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile is [C-]#[N+]c1c(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c1-c1ccccc1.

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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile?

The InChIKey is VDFGTRRPFNURER-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H39N3S2/c1-70-63-60(46-29-15-6-16-30-46)64(71-65-50(35-37-52-48-31-17-19-33-57(48)72-67(52)65)51-36-38-53-49-32-18-20-34-58(49)73-68(53)66(51)71)56(41-69)59(45-27-13-5-14-28-45)62(63)61-54(43-23-9-3-10-24-43)39-47(42-21-7-2-8-22-42)40-55(61)44-25-11-4-12-26-44/h2-40H.

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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile has a molecular weight of 962.22 g/mol, XLogP of 19.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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)-4-isocyano-3,6-diphenyl-5-(2,4,6-triphenylphenyl)benzonitrile is sourced from PubChem (CID 172518953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).