15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

C54H28N4OS — CID 163800659

About 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (PubChem CID 163800659) has the molecular formula C54H28N4OS and a molecular weight of 780.91 g/mol. Its IUPAC name is 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
• PubChem CID: 163800659
• Molecular Formula: C54H28N4OS
• Molecular Weight: 780.91 g/mol
• Exact Mass: 780.20
• IUPAC Name: 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
• SMILES: c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2nc(-n3c4ccc5sc6cccc7c6c5c4c4c3ccc3c5ccccc5n7c34)nc3ccc4ccccc4c23)c1
• InChI: InChI=1S/C54H28N4OS/c1-2-12-33-29(9-1)19-22-38-47(33)52(32-11-7-10-30(27-32)31-20-25-44-37(28-31)35-14-4-6-17-43(35)59-44)56-54(55-38)58-41-24-26-46-51-48-40(16-8-18-45(48)60-46)57-39-15-5-3-13-34(39)36-21-23-42(58)50(49(41)51)53(36)57/h1-28H
• InChIKey: NEQYBQNWDKEIRS-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 48.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.91
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The IUPAC name of 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (CID 163800659) is 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

What is the SMILES notation for 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The canonical SMILES for 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2nc(-n3c4ccc5sc6cccc7c6c5c4c4c3ccc3c5ccccc5n7c34)nc3ccc4ccccc4c23)c1.

What is the InChIKey of 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The InChIKey is NEQYBQNWDKEIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N4OS/c1-2-12-33-29(9-1)19-22-38-47(33)52(32-11-7-10-30(27-32)31-20-25-44-37(28-31)35-14-4-6-17-43(35)59-44)56-54(55-38)58-41-24-26-46-51-48-40(16-8-18-45(48)60-46)57-39-15-5-3-13-34(39)36-21-23-42(58)50(49(41)51)53(36)57/h1-28H.

What are the key properties of 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene has a molecular weight of 780.91 g/mol, XLogP of 14.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[1-(3-dibenzofuran-2-ylphenyl)benzo[f]quinazolin-3-yl]-10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is sourced from PubChem (CID 163800659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).