6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine

C80H57N5O3S — CID 118070895

About 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine

6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 118070895) has the molecular formula C80H57N5O3S and a molecular weight of 1168.43 g/mol. Its IUPAC name is 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 118070895
• Molecular Formula: C80H57N5O3S
• Molecular Weight: 1168.43 g/mol
• Exact Mass: 1167.42
• IUPAC Name: 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine
• SMILES: C=C(c1oc(-c2c3ccccc3c(-c3oc(-c4cccc5c4oc4c(-c6cccc(-c7ncnc8ccccc78)c6C)ccnc45)c(C)c3C)c3ccccc23)c(C)c1C)c1sc2c(-c3cccc(-c4ncnc5ccccc45)c3C)cccc2c1/C=C\C
• InChI: InChI=1S/C80H57N5O3S/c1-9-22-59-61-34-20-33-60(51-30-19-32-53(48(51)7)71-63-28-15-17-38-67(63)83-42-85-71)80(61)89-79(59)49(8)73-43(2)45(4)75(86-73)68-54-23-10-12-25-56(54)69(57-26-13-11-24-55(57)68)76-46(5)44(3)74(87-76)65-36-21-35-64-72-78(88-77(64)65)58(39-40-81-72)50-29-18-31-52(47(50)6)70-62-27-14-16-37-66(62)82-41-84-70/h9-42H,8H2,1-7H3/b22-9-
• InChIKey: GYDPHTGOBHQYFY-AFPJDJCSSA-N
• XLogP: 22.19
• TPSA: 103.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.43
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine (CID 118070895) is 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine?

The canonical SMILES for 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine is C=C(c1oc(-c2c3ccccc3c(-c3oc(-c4cccc5c4oc4c(-c6cccc(-c7ncnc8ccccc78)c6C)ccnc45)c(C)c3C)c3ccccc23)c(C)c1C)c1sc2c(-c3cccc(-c4ncnc5ccccc45)c3C)cccc2c1/C=C\C.

What is the InChIKey of 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine?

The InChIKey is GYDPHTGOBHQYFY-AFPJDJCSSA-N. The full InChI is InChI=1S/C80H57N5O3S/c1-9-22-59-61-34-20-33-60(51-30-19-32-53(48(51)7)71-63-28-15-17-38-67(63)83-42-85-71)80(61)89-79(59)49(8)73-43(2)45(4)75(86-73)68-54-23-10-12-25-56(54)69(57-26-13-11-24-55(57)68)76-46(5)44(3)74(87-76)65-36-21-35-64-72-78(88-77(64)65)58(39-40-81-72)50-29-18-31-52(47(50)6)70-62-27-14-16-37-66(62)82-41-84-70/h9-42H,8H2,1-7H3/b22-9-.

What are the key properties of 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine?

6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine has a molecular weight of 1168.43 g/mol, XLogP of 22.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[10-[3,4-dimethyl-5-[1-[7-(2-methyl-3-quinazolin-4-ylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]ethenyl]furan-2-yl]anthracen-9-yl]-3,4-dimethylfuran-2-yl]-4-(2-methyl-3-quinazolin-4-ylphenyl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 118070895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).