3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile

C68H36N4S3 — CID 172519603

About 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile

3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 172519603) has the molecular formula C68H36N4S3 and a molecular weight of 1005.27 g/mol. Its IUPAC name is 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
• PubChem CID: 172519603
• Molecular Formula: C68H36N4S3
• Molecular Weight: 1005.27 g/mol
• Exact Mass: 1004.21
• IUPAC Name: 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C68H36N4S3/c1-70-60-59(41-21-9-4-10-22-41)65(72-63-46(30-33-50-44-24-12-15-27-56(44)74-67(50)63)47-31-34-51-45-25-13-16-28-57(45)75-68(51)64(47)72)58(40-19-7-3-8-20-40)53(38-69)61(60)71-54-36-29-42(39-17-5-2-6-18-39)37-52(54)48-32-35-49-43-23-11-14-26-55(43)73-66(49)62(48)71/h2-37H
• InChIKey: OHXWURMMTRJGKN-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 38.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.27
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (CID 172519603) is 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

What is the SMILES notation for 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

The canonical SMILES for 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

The InChIKey is OHXWURMMTRJGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N4S3/c1-70-60-59(41-21-9-4-10-22-41)65(72-63-46(30-33-50-44-24-12-15-27-56(44)74-67(50)63)47-31-34-51-45-25-13-16-28-57(45)75-68(51)64(47)72)58(40-19-7-3-8-20-40)53(38-69)61(60)71-54-36-29-42(39-17-5-2-6-18-39)37-52(54)48-32-35-49-43-23-11-14-26-55(43)73-66(49)62(48)71/h2-37H.

What are the key properties of 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 1005.27 g/mol, XLogP of 20.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(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-2,4-diphenyl-6-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 172519603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).