9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C47H27N5 — CID 140782491

About 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 140782491) has the molecular formula C47H27N5 and a molecular weight of 661.77 g/mol. Its IUPAC name is 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 140782491
• Molecular Formula: C47H27N5
• Molecular Weight: 661.77 g/mol
• Exact Mass: 661.23
• IUPAC Name: 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: [C-]#[N+]c1ccc2c3cc(-c4c5ccccc5c(-c5nc6ccccc6c6nc7ccccn7c56)c5ccccc45)ccc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C47H27N5/c1-48-30-23-24-32-38-27-29(22-25-40(38)52(41(32)28-30)31-13-3-2-4-14-31)43-33-15-5-7-17-35(33)44(36-18-8-6-16-34(36)43)46-47-45(37-19-9-10-20-39(37)49-46)50-42-21-11-12-26-51(42)47/h2-28H
• InChIKey: GOJXUCYXDVRVIU-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 39.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 140782491) is 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is [C-]#[N+]c1ccc2c3cc(-c4c5ccccc5c(-c5nc6ccccc6c6nc7ccccn7c56)c5ccccc45)ccc3n(-c3ccccc3)c2c1.

What is the InChIKey of 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is GOJXUCYXDVRVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5/c1-48-30-23-24-32-38-27-29(22-25-40(38)52(41(32)28-30)31-13-3-2-4-14-31)43-33-15-5-7-17-35(33)44(36-18-8-6-16-34(36)43)46-47-45(37-19-9-10-20-39(37)49-46)50-42-21-11-12-26-51(42)47/h2-28H.

What are the key properties of 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 661.77 g/mol, XLogP of 12.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-(7-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 140782491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).