9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C40H24N4S — CID 138640039

About 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 138640039) has the molecular formula C40H24N4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 138640039
• Molecular Formula: C40H24N4S
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.17
• IUPAC Name: 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5c5c6ncncc6sc5c43)cc2)cc1
• InChI: InChI=1S/C40H24N4S/c1-3-11-25(12-4-1)26-19-21-28(22-20-26)44-32-18-10-8-16-30(32)35-34-29-15-7-9-17-31(29)43(27-13-5-2-6-14-27)38(34)36-37-33(23-41-24-42-37)45-40(36)39(35)44/h1-24H
• InChIKey: RLEPACMMGABIMN-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 138640039) is 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5c5c6ncncc6sc5c43)cc2)cc1.

What is the InChIKey of 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is RLEPACMMGABIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S/c1-3-11-25(12-4-1)26-19-21-28(22-20-26)44-32-18-10-8-16-30(32)35-34-29-15-7-9-17-31(29)43(27-13-5-2-6-14-27)38(34)36-37-33(23-41-24-42-37)45-40(36)39(35)44/h1-24H.

What are the key properties of 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 592.73 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-21-(4-phenylphenyl)-18-thia-9,13,15,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 138640039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).