27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene

C53H33N5 — CID 90433032

About 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene

27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene (PubChem CID 90433032) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene.

Molecular Properties

• Compound Name: 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
• PubChem CID: 90433032
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c7ccccc7c7cc8ccccc8n7c6c54)n3)c2)cc1
• InChI: InChI=1S/C53H33N5/c1-3-15-34(16-4-1)36-20-13-22-39(31-36)51-54-52(40-23-14-21-37(32-40)35-17-5-2-6-18-35)56-53(55-51)58-47-28-12-10-26-43(47)45-30-29-44-41-24-8-9-25-42(41)48-33-38-19-7-11-27-46(38)57(48)49(44)50(45)58/h1-33H
• InChIKey: ZVBPTFLCVLEKPQ-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?

The IUPAC name of 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene (CID 90433032) is 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene.

What is the SMILES notation for 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?

The canonical SMILES for 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c7ccccc7c7cc8ccccc8n7c6c54)n3)c2)cc1.

What is the InChIKey of 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?

The InChIKey is ZVBPTFLCVLEKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-3-15-34(16-4-1)36-20-13-22-39(31-36)51-54-52(40-23-14-21-37(32-40)35-17-5-2-6-18-35)56-53(55-51)58-47-28-12-10-26-43(47)45-30-29-44-41-24-8-9-25-42(41)48-33-38-19-7-11-27-46(38)57(48)49(44)50(45)58/h1-33H.

What are the key properties of 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?

27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene has a molecular weight of 739.88 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 90433032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).