4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile

C63H34N4O3 — CID 172519065

About 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile

4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile (PubChem CID 172519065) has the molecular formula C63H34N4O3 and a molecular weight of 894.99 g/mol. Its IUPAC name is 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile
• PubChem CID: 172519065
• Molecular Formula: C63H34N4O3
• Molecular Weight: 894.99 g/mol
• Exact Mass: 894.26
• IUPAC Name: 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cc(C)ccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4oc32)c2ccc3c4ccccc4oc3c21
• InChI: InChI=1S/C63H34N4O3/c1-35-25-26-38-42-27-30-45-39-19-9-12-22-50(39)68-61(45)57(42)66(49(38)33-35)56-48(34-64)53(36-15-5-3-6-16-36)55(65-2)60(54(56)37-17-7-4-8-18-37)67-58-43(28-31-46-40-20-10-13-23-51(40)69-62(46)58)44-29-32-47-41-21-11-14-24-52(41)70-63(47)59(44)67/h3-33H,1H3
• InChIKey: OPKFEDKZEGDRBK-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.99
LogP ≤ 5	17.64
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 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile?

The IUPAC name of 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile (CID 172519065) is 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cc(C)ccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4oc32)c2ccc3c4ccccc4oc3c21.

What is the InChIKey of 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile?

The InChIKey is OPKFEDKZEGDRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4O3/c1-35-25-26-38-42-27-30-45-39-19-9-12-22-50(39)68-61(45)57(42)66(49(38)33-35)56-48(34-64)53(36-15-5-3-6-16-36)55(65-2)60(54(56)37-17-7-4-8-18-37)67-58-43(28-31-46-40-20-10-13-23-51(40)69-62(46)58)44-29-32-47-41-21-11-14-24-52(41)70-63(47)59(44)67/h3-33H,1H3.

What are the key properties of 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile?

4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile has a molecular weight of 894.99 g/mol, XLogP of 17.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(12,18-dioxa-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-(2-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3,6-diphenylbenzonitrile is sourced from PubChem (CID 172519065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).