7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile

C45H23N5O — CID 140822839

About 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile

7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile (PubChem CID 140822839) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile
• PubChem CID: 140822839
• Molecular Formula: C45H23N5O
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.19
• IUPAC Name: 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile
• SMILES: [C-]#[N+]c1cccc2c1oc1c(C#N)c3c(cc12)c1ccccc1n3-c1cccc(-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1
• InChI: InChI=1S/C45H23N5O/c1-48-39-16-8-15-34-37-24-36-33-14-3-5-18-41(33)50(43(36)38(26-47)44(37)51-45(34)39)31-12-7-10-29(23-31)28-9-6-11-30(22-28)49-40-17-4-2-13-32(40)35-21-27(25-46)19-20-42(35)49/h2-24H
• InChIKey: QSKWTDCODNELJI-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 74.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	11.74
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 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile?

The IUPAC name of 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile (CID 140822839) is 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile.

What is the SMILES notation for 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile?

The canonical SMILES for 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile is [C-]#[N+]c1cccc2c1oc1c(C#N)c3c(cc12)c1ccccc1n3-c1cccc(-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1.

What is the InChIKey of 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile?

The InChIKey is QSKWTDCODNELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c1-48-39-16-8-15-34-37-24-36-33-14-3-5-18-41(33)50(43(36)38(26-47)44(37)51-45(34)39)31-12-7-10-29(23-31)28-9-6-11-30(22-28)49-40-17-4-2-13-32(40)35-21-27(25-46)19-20-42(35)49/h2-24H.

What are the key properties of 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile?

7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile has a molecular weight of 649.71 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile is sourced from PubChem (CID 140822839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).