4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline

About 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline

4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline (PubChem CID 23558258) has the molecular formula C50H41N5O2 and a molecular weight of 743.91 g/mol. Its IUPAC name is 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline.

Molecular Properties

Compound Name	4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline
PubChem CID	23558258
Molecular Formula	C50H41N5O2
Molecular Weight	743.91 g/mol
Exact Mass	743.33
IUPAC Name	4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline
SMILES	[C-]#[N+]C([N+]#[C-])=C1CC(c2ccc(N(c3ccccc3)c3ccc(C(C)CC(CC)c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)cc2)Oc2ccccc21
InChI	InChI=1S/C50H41N5O2/c1-5-35(37-20-22-40(23-21-37)50-54-53-49(57-50)39-14-8-6-9-15-39)32-34(2)36-24-28-42(29-25-36)55(41-16-10-7-11-17-41)43-30-26-38(27-31-43)47-33-45(48(51-3)52-4)44-18-12-13-19-46(44)56-47/h6-31,34-35,47H,5,32-33H2,1-2H3
InChIKey	PWUGSOFRAMCGKX-UHFFFAOYSA-N
XLogP	13.59
TPSA	60.11 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline?

The IUPAC name of 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline (CID 23558258) is 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline.

What is the SMILES notation for 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline?

The canonical SMILES for 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline is [C-]#[N+]C([N+]#[C-])=C1CC(c2ccc(N(c3ccccc3)c3ccc(C(C)CC(CC)c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)cc2)Oc2ccccc21.

What is the InChIKey of 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline?

The InChIKey is PWUGSOFRAMCGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N5O2/c1-5-35(37-20-22-40(23-21-37)50-54-53-49(57-50)39-14-8-6-9-15-39)32-34(2)36-24-28-42(29-25-36)55(41-16-10-7-11-17-41)43-30-26-38(27-31-43)47-33-45(48(51-3)52-4)44-18-12-13-19-46(44)56-47/h6-31,34-35,47H,5,32-33H2,1-2H3.

What are the key properties of 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline?

4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline has a molecular weight of 743.91 g/mol, XLogP of 13.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(diisocyanomethylidene)-2,3-dihydrochromen-2-yl]-N-phenyl-N-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]hexan-2-yl]phenyl]aniline is sourced from PubChem (CID 23558258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).