27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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

C36H22N4 — CID 90432208

About 27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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 90432208) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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: 90432208
• Molecular Formula: C36H22N4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: 27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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(-c2cncc(-n3c4ccccc4c4ccc5c6ccccc6c6nc7ccccc7n6c5c43)c2)cc1
• InChI: InChI=1S/C36H22N4/c1-2-10-23(11-3-1)24-20-25(22-37-21-24)39-32-16-8-6-13-27(32)29-19-18-28-26-12-4-5-14-30(26)36-38-31-15-7-9-17-33(31)40(36)35(28)34(29)39/h1-22H
• InChIKey: ZABGCTKMQDWINJ-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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 90432208) is 27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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(-c2cncc(-n3c4ccccc4c4ccc5c6ccccc6c6nc7ccccc7n6c5c43)c2)cc1.

What is the InChIKey of 27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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 ZABGCTKMQDWINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-2-10-23(11-3-1)24-20-25(22-37-21-24)39-32-16-8-6-13-27(32)29-19-18-28-26-12-4-5-14-30(26)36-38-31-15-7-9-17-33(31)40(36)35(28)34(29)39/h1-22H.

What are the key properties of 27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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 510.60 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[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 90432208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).