4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene

C54H36N4O2 — CID 142495090

About 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene

4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene (PubChem CID 142495090) has the molecular formula C54H36N4O2 and a molecular weight of 772.91 g/mol. Its IUPAC name is 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene.

Molecular Properties

• Compound Name: 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene
• PubChem CID: 142495090
• Molecular Formula: C54H36N4O2
• Molecular Weight: 772.91 g/mol
• Exact Mass: 772.28
• IUPAC Name: 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene
• SMILES: C/C=C\C=C/C.N#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)ccn2)c1
• InChI: InChI=1S/C48H26N4O2.C6H10/c49-27-28-17-20-40(52-39-14-6-2-12-35(39)46-42(52)22-19-33-31-10-4-8-16-44(31)54-48(33)46)36(25-28)37-26-29(23-24-50-37)51-38-13-5-1-11-34(38)45-41(51)21-18-32-30-9-3-7-15-43(30)53-47(32)45;1-3-5-6-4-2/h1-26H;3-6H,1-2H3/b;5-3-,6-4-
• InChIKey: QMXUEQBYQJUHTM-NFAXKJQBSA-N
• XLogP: 14.75
• TPSA: 72.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.91
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene?

The IUPAC name of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene (CID 142495090) is 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene.

What is the SMILES notation for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene?

The canonical SMILES for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene is C/C=C\C=C/C.N#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)ccn2)c1.

What is the InChIKey of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene?

The InChIKey is QMXUEQBYQJUHTM-NFAXKJQBSA-N. The full InChI is InChI=1S/C48H26N4O2.C6H10/c49-27-28-17-20-40(52-39-14-6-2-12-35(39)46-42(52)22-19-33-31-10-4-8-16-44(31)54-48(33)46)36(25-28)37-26-29(23-24-50-37)51-38-13-5-1-11-34(38)45-41(51)21-18-32-30-9-3-7-15-43(30)53-47(32)45;1-3-5-6-4-2/h1-26H;3-6H,1-2H3/b;5-3-,6-4-.

What are the key properties of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene?

4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene has a molecular weight of 772.91 g/mol, XLogP of 14.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene is sourced from PubChem (CID 142495090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).