(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid

C46H28N4O2 — CID 177404494

About (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid (PubChem CID 177404494) has the molecular formula C46H28N4O2 and a molecular weight of 668.76 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
• PubChem CID: 177404494
• Molecular Formula: C46H28N4O2
• Molecular Weight: 668.76 g/mol
• Exact Mass: 668.22
• IUPAC Name: (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
• SMILES: N#C/C(=C/c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)C(=O)O
• InChI: InChI=1S/C46H28N4O2/c47-28-30(46(51)52)25-29-17-19-31(20-18-29)48-44-23-21-32(49-40-13-5-1-9-34(40)35-10-2-6-14-41(35)49)26-38(44)39-27-33(22-24-45(39)48)50-42-15-7-3-11-36(42)37-12-4-8-16-43(37)50/h1-27H,(H,51,52)/b30-25-
• InChIKey: SWHXYBBQSBYBQI-JVCXMKTPSA-N
• XLogP: 10.97
• TPSA: 75.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.76
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid (CID 177404494) is (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid is N#C/C(=C/c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)C(=O)O.

What is the InChIKey of (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid?

The InChIKey is SWHXYBBQSBYBQI-JVCXMKTPSA-N. The full InChI is InChI=1S/C46H28N4O2/c47-28-30(46(51)52)25-29-17-19-31(20-18-29)48-44-23-21-32(49-40-13-5-1-9-34(40)35-10-2-6-14-41(35)49)26-38(44)39-27-33(22-24-45(39)48)50-42-15-7-3-11-36(42)37-12-4-8-16-43(37)50/h1-27H,(H,51,52)/b30-25-.

What are the key properties of (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid?

(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid has a molecular weight of 668.76 g/mol, XLogP of 10.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 177404494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).