2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine

C51H29N3OS — CID 164721685

About 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine (PubChem CID 164721685) has the molecular formula C51H29N3OS and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine
• PubChem CID: 164721685
• Molecular Formula: C51H29N3OS
• Molecular Weight: 731.88 g/mol
• Exact Mass: 731.20
• IUPAC Name: 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)sc5ccccc58)c4)nc(-c4cccc5oc6ccccc6c45)n3)c2)cc1
• InChI: InChI=1S/C51H29N3OS/c1-2-10-30(11-3-1)32-12-8-13-35(26-32)49-52-50(54-51(53-49)40-16-9-18-44-48(40)39-15-4-6-17-43(39)55-44)36-24-25-37-33(27-36)22-20-31-21-23-34-28-42-38-14-5-7-19-45(38)56-46(42)29-41(34)47(31)37/h1-29H
• InChIKey: XSGLPFNZBXRKGW-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.88
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine (CID 164721685) is 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)sc5ccccc58)c4)nc(-c4cccc5oc6ccccc6c45)n3)c2)cc1.

What is the InChIKey of 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine?

The InChIKey is XSGLPFNZBXRKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3OS/c1-2-10-30(11-3-1)32-12-8-13-35(26-32)49-52-50(54-51(53-49)40-16-9-18-44-48(40)39-15-4-6-17-43(39)55-44)36-24-25-37-33(27-36)22-20-31-21-23-34-28-42-38-14-5-7-19-45(38)56-46(42)29-41(34)47(31)37/h1-29H.

What are the key properties of 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine?

2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine has a molecular weight of 731.88 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine is sourced from PubChem (CID 164721685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).