27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene

C53H33N5 — CID 90432908

About 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene

27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene (PubChem CID 90432908) 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]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene.

Molecular Properties

• Compound Name: 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
• PubChem CID: 90432908
• 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]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c7ccccc7n7c8ccccc8cc7c6c54)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)58-47-28-12-9-25-42(47)44-30-29-43-41-24-8-11-27-46(41)57-45-26-10-7-19-38(45)33-48(57)49(43)50(44)58/h1-33H
• InChIKey: PTNVEHAHJGJTFN-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]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene?

The IUPAC name of 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene (CID 90432908) is 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene.

What is the SMILES notation for 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene?

The canonical SMILES for 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c7ccccc7n7c8ccccc8cc7c6c54)n3)c2)cc1.

What is the InChIKey of 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene?

The InChIKey is PTNVEHAHJGJTFN-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)58-47-28-12-9-25-42(47)44-30-29-43-41-24-8-11-27-46(41)57-45-26-10-7-19-38(45)33-48(57)49(43)50(44)58/h1-33H.

What are the key properties of 27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene?

27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(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]-10,27-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 90432908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).