2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile

C69H43N5OS — CID 149021773

About 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile

2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile (PubChem CID 149021773) has the molecular formula C69H43N5OS and a molecular weight of 990.20 g/mol. Its IUPAC name is 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile
• PubChem CID: 149021773
• Molecular Formula: C69H43N5OS
• Molecular Weight: 990.20 g/mol
• Exact Mass: 989.32
• IUPAC Name: 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile
• SMILES: N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4c4ccccc4n5-c4ccc5oc6ccccc6c5c4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C69H43N5OS/c70-44-60(66(50-17-6-2-7-18-50)51-19-8-3-9-20-51)49-29-27-46(28-30-49)48-33-37-53(38-34-48)73(52-35-31-47(32-36-52)45-15-4-1-5-16-45)63-41-40-57(68-69(63)72-76-71-68)56-23-14-25-62-67(56)58-22-10-12-24-61(58)74(62)54-39-42-65-59(43-54)55-21-11-13-26-64(55)75-65/h1-43H
• InChIKey: QDPMMFGAIQWCRK-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 70.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.20
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile?

The IUPAC name of 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile (CID 149021773) is 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile.

What is the SMILES notation for 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile?

The canonical SMILES for 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile is N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4c4ccccc4n5-c4ccc5oc6ccccc6c5c4)c4nsnc34)cc2)cc1.

What is the InChIKey of 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile?

The InChIKey is QDPMMFGAIQWCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43N5OS/c70-44-60(66(50-17-6-2-7-18-50)51-19-8-3-9-20-51)49-29-27-46(28-30-49)48-33-37-53(38-34-48)73(52-35-31-47(32-36-52)45-15-4-1-5-16-45)63-41-40-57(68-69(63)72-76-71-68)56-23-14-25-62-67(56)58-22-10-12-24-61(58)74(62)54-39-42-65-59(43-54)55-21-11-13-26-64(55)75-65/h1-43H.

What are the key properties of 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile?

2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile has a molecular weight of 990.20 g/mol, XLogP of 18.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(N-[7-(9-dibenzofuran-2-ylcarbazol-4-yl)-2,1,3-benzothiadiazol-4-yl]-4-phenylanilino)phenyl]phenyl]-3,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 149021773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).