7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one

C91H57F2N3O4S — CID 163601228

About 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one

7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one (PubChem CID 163601228) has the molecular formula C91H57F2N3O4S and a molecular weight of 1326.54 g/mol. Its IUPAC name is 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one.

Molecular Properties

• Compound Name: 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one
• PubChem CID: 163601228
• Molecular Formula: C91H57F2N3O4S
• Molecular Weight: 1326.54 g/mol
• Exact Mass: 1325.40
• IUPAC Name: 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one
• SMILES: CN(C)c1c(F)cc2c(-c3ccccc3)c(-c3ccc(-c4ccc(-c5cc6oc(-c7ccc(-c8nc9cc(-c%10ccc(-c%11ccc%12c(-c%13ccccc%13)c%13ccccc%13c(-c%13ccccc%13)c%12c%11)cc%10)c(-c%10ccccc%10)cc9o8)s7)nc6cc5-c5ccccc5)cc4)cc3)c(=O)oc2c1F
• InChI: InChI=1S/C91H57F2N3O4S/c1-96(2)87-75(92)49-74-84(63-28-16-7-17-29-63)85(91(97)100-88(74)86(87)93)64-42-36-55(37-43-64)54-32-38-60(39-33-54)72-53-79-76(50-69(72)57-20-8-3-9-21-57)94-89(99-79)80-46-47-81(101-80)90-95-77-51-70(71(52-78(77)98-90)58-22-10-4-11-23-58)59-40-34-56(35-41-59)65-44-45-68-73(48-65)83(62-26-14-6-15-27-62)67-31-19-18-30-66(67)82(68)61-24-12-5-13-25-61/h3-53H,1-2H3
• InChIKey: GXVDWCUAQBGCAX-UHFFFAOYSA-N
• XLogP: 24.79
• TPSA: 85.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.54
LogP ≤ 5	24.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one?

The IUPAC name of 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one (CID 163601228) is 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one.

What is the SMILES notation for 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one?

The canonical SMILES for 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one is CN(C)c1c(F)cc2c(-c3ccccc3)c(-c3ccc(-c4ccc(-c5cc6oc(-c7ccc(-c8nc9cc(-c%10ccc(-c%11ccc%12c(-c%13ccccc%13)c%13ccccc%13c(-c%13ccccc%13)c%12c%11)cc%10)c(-c%10ccccc%10)cc9o8)s7)nc6cc5-c5ccccc5)cc4)cc3)c(=O)oc2c1F.

What is the InChIKey of 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one?

The InChIKey is GXVDWCUAQBGCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H57F2N3O4S/c1-96(2)87-75(92)49-74-84(63-28-16-7-17-29-63)85(91(97)100-88(74)86(87)93)64-42-36-55(37-43-64)54-32-38-60(39-33-54)72-53-79-76(50-69(72)57-20-8-3-9-21-57)94-89(99-79)80-46-47-81(101-80)90-95-77-51-70(71(52-78(77)98-90)58-22-10-4-11-23-58)59-40-34-56(35-41-59)65-44-45-68-73(48-65)83(62-26-14-6-15-27-62)67-31-19-18-30-66(67)82(68)61-24-12-5-13-25-61/h3-53H,1-2H3.

What are the key properties of 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one?

7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one has a molecular weight of 1326.54 g/mol, XLogP of 24.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethylamino)-3-[4-[4-[2-[5-[5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-6-phenyl-1,3-benzoxazol-2-yl]thiophen-2-yl]-5-phenyl-1,3-benzoxazol-6-yl]phenyl]phenyl]-6,8-difluoro-4-phenylchromen-2-one is sourced from PubChem (CID 163601228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).