18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C39H23N3S — CID 145067375

About 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 145067375) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 145067375
• Molecular Formula: C39H23N3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.16
• IUPAC Name: 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2ncc(-c3nc4ccccc4c4c5sc6ccccc6c5c5ccccc5c34)c(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C39H23N3S/c1-3-13-24(14-4-1)36-30(23-40-39(42-36)25-15-5-2-6-16-25)37-34-27-18-8-7-17-26(27)33-29-20-10-12-22-32(29)43-38(33)35(34)28-19-9-11-21-31(28)41-37/h1-23H
• InChIKey: KKFVYXDTYQVBRA-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 145067375) is 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2ncc(-c3nc4ccccc4c4c5sc6ccccc6c5c5ccccc5c34)c(-c3ccccc3)n2)cc1.

What is the InChIKey of 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is KKFVYXDTYQVBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c1-3-13-24(14-4-1)36-30(23-40-39(42-36)25-15-5-2-6-16-25)37-34-27-18-8-7-17-26(27)33-29-20-10-12-22-32(29)43-38(33)35(34)28-19-9-11-21-31(28)41-37/h1-23H.

What are the key properties of 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 565.70 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2,4-diphenylpyrimidin-5-yl)-3-thia-19-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 145067375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).