3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile

C49H28N6 — CID 153437513

About 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile

3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile (PubChem CID 153437513) has the molecular formula C49H28N6 and a molecular weight of 700.81 g/mol. Its IUPAC name is 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile
• PubChem CID: 153437513
• Molecular Formula: C49H28N6
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.24
• IUPAC Name: 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc(-c2cccc(-n3c4cccnc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c2)c1
• InChI: InChI=1S/C49H28N6/c1-51-34-20-22-44-41(29-34)38-15-5-7-17-42(38)54(44)37-26-31(30-50)25-33(28-37)32-11-9-14-36(27-32)55-46-19-10-24-52-48(46)40-21-23-45-47(49(40)55)39-16-6-8-18-43(39)53(45)35-12-3-2-4-13-35/h2-29H
• InChIKey: OQIONAGPCCTXBA-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 55.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile?

The IUPAC name of 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile (CID 153437513) is 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile?

The canonical SMILES for 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc(-c2cccc(-n3c4cccnc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c2)c1.

What is the InChIKey of 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile?

The InChIKey is OQIONAGPCCTXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N6/c1-51-34-20-22-44-41(29-34)38-15-5-7-17-42(38)54(44)37-26-31(30-50)25-33(28-37)32-11-9-14-36(27-32)55-46-19-10-24-52-48(46)40-21-23-45-47(49(40)55)39-16-6-8-18-43(39)53(45)35-12-3-2-4-13-35/h2-29H.

What are the key properties of 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile?

3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile has a molecular weight of 700.81 g/mol, XLogP of 12.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile is sourced from PubChem (CID 153437513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).