2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione

C53H41NO3 — CID 176592194

About 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione

2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione (PubChem CID 176592194) has the molecular formula C53H41NO3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione
• PubChem CID: 176592194
• Molecular Formula: C53H41NO3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.31
• IUPAC Name: 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione
• SMILES: Cc1cc(-c2ccc(-c3ccccc3)cc2)c(N2/C(=C/C=C3C(=O)c4ccccc4C3=O)Oc3cc(C(C)(C)C)ccc32)c(-c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C53H41NO3/c1-34-31-45(39-23-19-37(20-24-39)35-13-7-5-8-14-35)50(46(32-34)40-25-21-38(22-26-40)36-15-9-6-10-16-36)54-47-29-27-41(53(2,3)4)33-48(47)57-49(54)30-28-44-51(55)42-17-11-12-18-43(42)52(44)56/h5-33H,1-4H3/b49-30-
• InChIKey: VVQGSZLXUYYAKT-MVBFOZEESA-N
• XLogP: 13.34
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione?

The IUPAC name of 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione (CID 176592194) is 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione.

What is the SMILES notation for 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione?

The canonical SMILES for 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione is Cc1cc(-c2ccc(-c3ccccc3)cc2)c(N2/C(=C/C=C3C(=O)c4ccccc4C3=O)Oc3cc(C(C)(C)C)ccc32)c(-c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione?

The InChIKey is VVQGSZLXUYYAKT-MVBFOZEESA-N. The full InChI is InChI=1S/C53H41NO3/c1-34-31-45(39-23-19-37(20-24-39)35-13-7-5-8-14-35)50(46(32-34)40-25-21-38(22-26-40)36-15-9-6-10-16-36)54-47-29-27-41(53(2,3)4)33-48(47)57-49(54)30-28-44-51(55)42-17-11-12-18-43(42)52(44)56/h5-33H,1-4H3/b49-30-.

What are the key properties of 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione?

2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione has a molecular weight of 739.92 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[6-tert-butyl-3-[4-methyl-2,6-bis(4-phenylphenyl)phenyl]-1,3-benzoxazol-2-ylidene]ethylidene]indene-1,3-dione is sourced from PubChem (CID 176592194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).