7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile

C64H36N6 — CID 170670745

About 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile

7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile (PubChem CID 170670745) has the molecular formula C64H36N6 and a molecular weight of 889.03 g/mol. Its IUPAC name is 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile
• PubChem CID: 170670745
• Molecular Formula: C64H36N6
• Molecular Weight: 889.03 g/mol
• Exact Mass: 888.30
• IUPAC Name: 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile
• SMILES: [C-]#[N+]c1cc2ccc3cc(C#N)c(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)cc3c2cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12
• InChI: InChI=1S/C64H36N6/c1-66-52-35-40-29-28-39-34-41(38-65)59(69-55-26-14-10-22-48(55)61-57(69)32-30-46-44-20-8-12-24-53(44)67(63(46)61)42-16-4-2-5-17-42)36-50(39)51(40)37-60(52)70-56-27-15-11-23-49(56)62-58(70)33-31-47-45-21-9-13-25-54(45)68(64(47)62)43-18-6-3-7-19-43/h2-37H
• InChIKey: SRBRATHIRUPGIP-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.03
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile?

The IUPAC name of 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile (CID 170670745) is 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile.

What is the SMILES notation for 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile?

The canonical SMILES for 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile is [C-]#[N+]c1cc2ccc3cc(C#N)c(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)cc3c2cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12.

What is the InChIKey of 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile?

The InChIKey is SRBRATHIRUPGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N6/c1-66-52-35-40-29-28-39-34-41(38-65)59(69-55-26-14-10-22-48(55)61-57(69)32-30-46-44-20-8-12-24-53(44)67(63(46)61)42-16-4-2-5-17-42)36-50(39)51(40)37-60(52)70-56-27-15-11-23-49(56)62-58(70)33-31-47-45-21-9-13-25-54(45)68(64(47)62)43-18-6-3-7-19-43/h2-37H.

What are the key properties of 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile?

7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile has a molecular weight of 889.03 g/mol, XLogP of 16.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile is sourced from PubChem (CID 170670745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).