18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene

C50H31N7 — CID 138640119

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene (PubChem CID 138640119) has the molecular formula C50H31N7 and a molecular weight of 729.85 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
• PubChem CID: 138640119
• Molecular Formula: C50H31N7
• Molecular Weight: 729.85 g/mol
• Exact Mass: 729.26
• IUPAC Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ncccc4c4c5c(c6ccccc6n5-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
• InChI: InChI=1S/C50H31N7/c1-5-18-32(19-6-1)47-52-48(33-20-7-2-8-21-33)54-50(53-47)57-46-43(38-28-17-31-51-49(38)57)44-41(36-26-13-15-29-39(36)55(44)34-22-9-3-10-23-34)42-37-27-14-16-30-40(37)56(45(42)46)35-24-11-4-12-25-35/h1-31H
• InChIKey: RTOWHUVMQRFNOD-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.85
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene (CID 138640119) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene.

What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ncccc4c4c5c(c6ccccc6n5-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.

What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The InChIKey is RTOWHUVMQRFNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N7/c1-5-18-32(19-6-1)47-52-48(33-20-7-2-8-21-33)54-50(53-47)57-46-43(38-28-17-31-51-49(38)57)44-41(36-26-13-15-29-39(36)55(44)34-22-9-3-10-23-34)42-37-27-14-16-30-40(37)56(45(42)46)35-24-11-4-12-25-35/h1-31H.

What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene has a molecular weight of 729.85 g/mol, XLogP of 11.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-diphenyl-9,16,18,21-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene is sourced from PubChem (CID 138640119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).