7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene

C42H26N2S — CID 154600957

About 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene

7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene (PubChem CID 154600957) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
• PubChem CID: 154600957
• Molecular Formula: C42H26N2S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.18
• IUPAC Name: 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)c5ccc6sc7cc8ccccc8cc7c6c5n4)c3)cc2)cc1
• InChI: InChI=1S/C42H26N2S/c1-3-10-27(11-4-1)28-18-20-29(21-19-28)31-16-9-17-34(24-31)42-43-40(30-12-5-2-6-13-30)35-22-23-37-39(41(35)44-42)36-25-32-14-7-8-15-33(32)26-38(36)45-37/h1-26H
• InChIKey: FYLQYCGZRYIGIT-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?

The IUPAC name of 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene (CID 154600957) is 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene.

What is the SMILES notation for 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?

The canonical SMILES for 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene is c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)c5ccc6sc7cc8ccccc8cc7c6c5n4)c3)cc2)cc1.

What is the InChIKey of 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?

The InChIKey is FYLQYCGZRYIGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-3-10-27(11-4-1)28-18-20-29(21-19-28)31-16-9-17-34(24-31)42-43-40(30-12-5-2-6-13-30)35-22-23-37-39(41(35)44-42)36-25-32-14-7-8-15-33(32)26-38(36)45-37/h1-26H.

What are the key properties of 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?

7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene has a molecular weight of 590.75 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-5-[3-(4-phenylphenyl)phenyl]-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene is sourced from PubChem (CID 154600957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).