9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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

C49H29N7S — CID 138639810

About 9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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 138639810) has the molecular formula C49H29N7S and a molecular weight of 747.89 g/mol. Its IUPAC name is 9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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: 138639810
• Molecular Formula: C49H29N7S
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.22
• IUPAC Name: 9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6c7cncnc7sc6c54)n3)cc2)cc1
• InChI: InChI=1S/C49H29N7S/c1-4-14-30(15-5-1)31-24-26-33(27-25-31)47-52-46(32-16-6-2-7-17-32)53-49(54-47)56-39-23-13-11-21-36(39)41-40-35-20-10-12-22-38(35)55(34-18-8-3-9-19-34)43(40)42-37-28-50-29-51-48(37)57-45(42)44(41)56/h1-29H
• InChIKey: ULSNYCVRSQWLEQ-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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 138639810) is 9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6c7cncnc7sc6c54)n3)cc2)cc1.

What is the InChIKey of 9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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 ULSNYCVRSQWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7S/c1-4-14-30(15-5-1)31-24-26-33(27-25-31)47-52-46(32-16-6-2-7-17-32)53-49(54-47)56-39-23-13-11-21-36(39)41-40-35-20-10-12-22-38(35)55(34-18-8-3-9-19-34)43(40)42-37-28-50-29-51-48(37)57-45(42)44(41)56/h1-29H.

What are the key properties of 9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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 747.89 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-thia-9,14,16,21-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 138639810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).