5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile

C63H34N4O2S — CID 172519136

About 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile

5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile (PubChem CID 172519136) has the molecular formula C63H34N4O2S and a molecular weight of 911.06 g/mol. Its IUPAC name is 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile
• PubChem CID: 172519136
• Molecular Formula: C63H34N4O2S
• Molecular Weight: 911.06 g/mol
• Exact Mass: 910.24
• IUPAC Name: 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4c(oc5cccc(C)c54)c32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4oc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C63H34N4O2S/c1-35-16-15-26-50-52(35)46-33-30-41-38-21-9-12-24-48(38)66(57(41)62(46)69-50)56-47(34-64)53(36-17-5-3-6-18-36)55(65-2)60(54(56)37-19-7-4-8-20-37)67-58-42(28-31-44-39-22-10-13-25-49(39)68-61(44)58)43-29-32-45-40-23-11-14-27-51(40)70-63(45)59(43)67/h3-33H,1H3
• InChIKey: CAZGGPJMYHRAKL-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 64.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.06
LogP ≤ 5	18.11
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 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile?

The IUPAC name of 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile (CID 172519136) is 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile.

What is the SMILES notation for 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile?

The canonical SMILES for 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4c(oc5cccc(C)c54)c32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4oc32)c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile?

The InChIKey is CAZGGPJMYHRAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4O2S/c1-35-16-15-26-50-52(35)46-33-30-41-38-21-9-12-24-48(38)66(57(41)62(46)69-50)56-47(34-64)53(36-17-5-3-6-18-36)55(65-2)60(54(56)37-19-7-4-8-20-37)67-58-42(28-31-44-39-22-10-13-25-49(39)68-61(44)58)43-29-32-45-40-23-11-14-27-51(40)70-63(45)59(43)67/h3-33H,1H3.

What are the key properties of 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile?

5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile has a molecular weight of 911.06 g/mol, XLogP of 18.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-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)-3,6-diphenylbenzonitrile is sourced from PubChem (CID 172519136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).