(2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile

C50H41N5O2 — CID 59081647

About (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile

(2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile (PubChem CID 59081647) has the molecular formula C50H41N5O2 and a molecular weight of 743.91 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile
• PubChem CID: 59081647
• Molecular Formula: C50H41N5O2
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.33
• IUPAC Name: (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\CC(c2ccc(N(c3ccccc3)c3ccc(C(C)CC(CC)c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)cc2)Oc2ccccc21
• InChI: InChI=1S/C50H41N5O2/c1-4-35(37-19-21-40(22-20-37)50-54-53-49(57-50)39-13-7-5-8-14-39)31-34(2)36-23-27-42(28-24-36)55(41-15-9-6-10-16-41)43-29-25-38(26-30-43)48-32-45(46(33-51)52-3)44-17-11-12-18-47(44)56-48/h5-30,34-35,48H,4,31-32H2,1-2H3/b46-45+
• InChIKey: VIKKBQZZSBCULF-XVIFHXHVSA-N
• XLogP: 13.24
• TPSA: 79.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile?

The IUPAC name of (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile (CID 59081647) is (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\CC(c2ccc(N(c3ccccc3)c3ccc(C(C)CC(CC)c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)cc2)Oc2ccccc21.

What is the InChIKey of (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile?

The InChIKey is VIKKBQZZSBCULF-XVIFHXHVSA-N. The full InChI is InChI=1S/C50H41N5O2/c1-4-35(37-19-21-40(22-20-37)50-54-53-49(57-50)39-13-7-5-8-14-39)31-34(2)36-23-27-42(28-24-36)55(41-15-9-6-10-16-41)43-29-25-38(26-30-43)48-32-45(46(33-51)52-3)44-17-11-12-18-47(44)56-48/h5-30,34-35,48H,4,31-32H2,1-2H3/b46-45+.

What are the key properties of (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile?

(2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile has a molecular weight of 743.91 g/mol, XLogP of 13.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-isocyano-2-[2-[4-(N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]anilino)phenyl]-2,3-dihydrochromen-4-ylidene]acetonitrile is sourced from PubChem (CID 59081647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).