3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline

C148H84N16O2S2 — CID 158205019

About 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline

3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline (PubChem CID 158205019) has the molecular formula C148H84N16O2S2 and a molecular weight of 2182.54 g/mol. Its IUPAC name is 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline.

Molecular Properties

• Compound Name: 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline
• PubChem CID: 158205019
• Molecular Formula: C148H84N16O2S2
• Molecular Weight: 2182.54 g/mol
• Exact Mass: 2180.64
• IUPAC Name: 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline
• SMILES: N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)n2)cc1.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)n2)c1.[C-]#[N+]c1ccc(-c2nc(C3c4ccccc4-c4ccc5c(sc6ccccc65)c43)nc3ccccc23)cc1.[C-]#[N+]c1cccc(-c2nc(C3c4ccccc4-c4ccc5c(oc6ccccc65)c43)nc3ccccc23)c1
• InChI: InChI=1S/C40H23N5O.C40H23N5S.C34H19N3O.C34H19N3S/c41-24-25-10-8-13-27(20-25)39-42-38(26-11-2-1-3-12-26)43-40(44-39)28-14-9-15-29(21-28)45-34-18-6-4-16-30(34)32-23-37-33(22-35(32)45)31-17-5-7-19-36(31)46-37;41-24-25-17-19-27(20-18-25)39-42-38(26-9-2-1-3-10-26)43-40(44-39)28-11-8-12-29(21-28)45-34-15-6-4-13-30(34)32-23-37-33(22-35(32)45)31-14-5-7-16-36(31)46-37;1-35-21-10-8-9-20(19-21)32-27-14-4-6-15-28(27)36-34(37-32)31-24-13-3-2-11-22(24)25-17-18-26-23-12-5-7-16-29(23)38-33(26)30(25)31;1-35-21-16-14-20(15-17-21)32-27-11-4-6-12-28(27)36-34(37-32)31-24-10-3-2-8-22(24)25-18-19-26-23-9-5-7-13-29(23)38-33(26)30(25)31/h2*1-23H;2*2-19,31H
• InChIKey: GBJUYEUCRIVULH-UHFFFAOYSA-N
• XLogP: 38.23
• TPSA: 221.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.54
LogP ≤ 5	38.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline?

The IUPAC name of 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline (CID 158205019) is 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline.

What is the SMILES notation for 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline?

The canonical SMILES for 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)n2)cc1.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)n2)c1.[C-]#[N+]c1ccc(-c2nc(C3c4ccccc4-c4ccc5c(sc6ccccc65)c43)nc3ccccc23)cc1.[C-]#[N+]c1cccc(-c2nc(C3c4ccccc4-c4ccc5c(oc6ccccc65)c43)nc3ccccc23)c1.

What is the InChIKey of 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline?

The InChIKey is GBJUYEUCRIVULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N5O.C40H23N5S.C34H19N3O.C34H19N3S/c41-24-25-10-8-13-27(20-25)39-42-38(26-11-2-1-3-12-26)43-40(44-39)28-14-9-15-29(21-28)45-34-18-6-4-16-30(34)32-23-37-33(22-35(32)45)31-17-5-7-19-36(31)46-37;41-24-25-17-19-27(20-18-25)39-42-38(26-9-2-1-3-10-26)43-40(44-39)28-11-8-12-29(21-28)45-34-15-6-4-13-30(34)32-23-37-33(22-35(32)45)31-14-5-7-16-36(31)46-37;1-35-21-10-8-9-20(19-21)32-27-14-4-6-15-28(27)36-34(37-32)31-24-13-3-2-11-22(24)25-17-18-26-23-12-5-7-16-29(23)38-33(26)30(25)31;1-35-21-16-14-20(15-17-21)32-27-11-4-6-12-28(27)36-34(37-32)31-24-10-3-2-8-22(24)25-18-19-26-23-9-5-7-13-29(23)38-33(26)30(25)31/h2*1-23H;2*2-19,31H.

What are the key properties of 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline?

3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline has a molecular weight of 2182.54 g/mol, XLogP of 38.23, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(12H-fluoreno[1,2-b][1]benzofuran-12-yl)-4-(3-isocyanophenyl)quinazoline;2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)-4-(4-isocyanophenyl)quinazoline is sourced from PubChem (CID 158205019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).