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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile

C68H36N4S3 — CID 172519645

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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile (PubChem CID 172519645) has the molecular formula C68H36N4S3 and a molecular weight of 1005.27 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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile
• PubChem CID: 172519645
• Molecular Formula: C68H36N4S3
• Molecular Weight: 1005.27 g/mol
• Exact Mass: 1004.21
• 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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-n2c3cc4sc5ccccc5c4cc3c3cccc(-c4ccccc4)c32)c(-c2ccccc2)c(C#N)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C68H36N4S3/c1-70-61-60(41-22-9-4-10-23-41)66(71-54-37-58-52(45-26-13-14-29-55(45)73-58)36-51(54)46-28-17-27-42(62(46)71)39-18-5-2-6-19-39)59(40-20-7-3-8-21-40)53(38-69)63(61)72-64-47(32-34-49-43-24-11-15-30-56(43)74-67(49)64)48-33-35-50-44-25-12-16-31-57(44)75-68(50)65(48)72/h2-37H
• InChIKey: CBWBYWQDKFNHAE-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 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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile (CID 172519645) 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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-n2c3cc4sc5ccccc5c4cc3c3cccc(-c4ccccc4)c32)c(-c2ccccc2)c(C#N)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.

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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile?

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

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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-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 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)-3-isocyano-4,6-diphenyl-5-(8-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile is sourced from PubChem (CID 172519645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).