3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile

C74H40N4OS2 — CID 172519117

About 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile

3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile (PubChem CID 172519117) has the molecular formula C74H40N4OS2 and a molecular weight of 1065.30 g/mol. Its IUPAC name is 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
• PubChem CID: 172519117
• Molecular Formula: C74H40N4OS2
• Molecular Weight: 1065.30 g/mol
• Exact Mass: 1064.26
• IUPAC Name: 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(-c4ccccc4-c4ccccc4)cccc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4oc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C74H40N4OS2/c1-76-65-63(44-22-7-3-8-23-44)59(42-75)67(77-66-51(47-27-12-11-26-46(47)43-20-5-2-6-21-43)31-19-32-52(66)54-37-40-57-49-29-14-17-34-61(49)80-73(57)69(54)77)64(45-24-9-4-10-25-45)71(65)78-68-53(36-39-56-48-28-13-16-33-60(48)79-72(56)68)55-38-41-58-50-30-15-18-35-62(50)81-74(58)70(55)78/h2-41H
• InChIKey: VRNGUFQSNKSIBD-UHFFFAOYSA-N
• XLogP: 21.61
• TPSA: 51.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.30
LogP ≤ 5	21.61
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-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The IUPAC name of 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile (CID 172519117) is 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile.

What is the SMILES notation for 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The canonical SMILES for 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(-c4ccccc4-c4ccccc4)cccc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4oc32)c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The InChIKey is VRNGUFQSNKSIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H40N4OS2/c1-76-65-63(44-22-7-3-8-23-44)59(42-75)67(77-66-51(47-27-12-11-26-46(47)43-20-5-2-6-21-43)31-19-32-52(66)54-37-40-57-49-29-14-17-34-61(49)80-73(57)69(54)77)64(45-24-9-4-10-25-45)71(65)78-68-53(36-39-56-48-28-13-16-33-60(48)79-72(56)68)55-38-41-58-50-30-15-18-35-62(50)81-74(58)70(55)78/h2-41H.

What are the key properties of 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile has a molecular weight of 1065.30 g/mol, XLogP of 21.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-4-(12-oxa-18-thia-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)-2,5-diphenyl-6-[1-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 172519117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).