2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile

C45H26N4O2 — CID 167303690

About 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile

2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile (PubChem CID 167303690) has the molecular formula C45H26N4O2 and a molecular weight of 654.73 g/mol. Its IUPAC name is 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile.

Molecular Properties

• Compound Name: 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile
• PubChem CID: 167303690
• Molecular Formula: C45H26N4O2
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.21
• IUPAC Name: 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile
• SMILES: C=NCc1ccc(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
• InChI: InChI=1S/C45H26N4O2/c1-47-25-27-19-18-26(24-46)42(48-34-14-6-2-10-28(34)30-20-22-38-40(44(30)48)32-12-4-8-16-36(32)50-38)43(27)49-35-15-7-3-11-29(35)31-21-23-39-41(45(31)49)33-13-5-9-17-37(33)51-39/h2-23H,1,25H2
• InChIKey: GEVVPOCPZJMFFT-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 72.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile?

The IUPAC name of 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile (CID 167303690) is 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile.

What is the SMILES notation for 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile?

The canonical SMILES for 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile is C=NCc1ccc(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.

What is the InChIKey of 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile?

The InChIKey is GEVVPOCPZJMFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-47-25-27-19-18-26(24-46)42(48-34-14-6-2-10-28(34)30-20-22-38-40(44(30)48)32-12-4-8-16-36(32)50-38)43(27)49-35-15-7-3-11-29(35)31-21-23-39-41(45(31)49)33-13-5-9-17-37(33)51-39/h2-23H,1,25H2.

What are the key properties of 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile?

2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile has a molecular weight of 654.73 g/mol, XLogP of 11.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile is sourced from PubChem (CID 167303690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).