26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene

C47H29N5 — CID 90432305

About 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene

26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene (PubChem CID 90432305) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene.

Molecular Properties

• Compound Name: 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
• PubChem CID: 90432305
• Molecular Formula: C47H29N5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.24
• IUPAC Name: 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4cc(-n5c6ccccc6c6cc7c8ccccc8c8nc9ccccc9n8c7cc65)ncn4)c3)cc2)cc1
• InChI: InChI=1S/C47H29N5/c1-2-11-30(12-3-1)31-21-23-32(24-22-31)33-13-10-14-34(25-33)41-27-46(49-29-48-41)51-42-19-8-6-16-36(42)39-26-38-35-15-4-5-17-37(35)47-50-40-18-7-9-20-43(40)52(47)45(38)28-44(39)51/h1-29H
• InChIKey: WFMWCLWPDJWUGS-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	11.68
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 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?

The IUPAC name of 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene (CID 90432305) is 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene.

What is the SMILES notation for 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?

The canonical SMILES for 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene is c1ccc(-c2ccc(-c3cccc(-c4cc(-n5c6ccccc6c6cc7c8ccccc8c8nc9ccccc9n8c7cc65)ncn4)c3)cc2)cc1.

What is the InChIKey of 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?

The InChIKey is WFMWCLWPDJWUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-2-11-30(12-3-1)31-21-23-32(24-22-31)33-13-10-14-34(25-33)41-27-46(49-29-48-41)51-42-19-8-6-16-36(42)39-26-38-35-15-4-5-17-37(35)47-50-40-18-7-9-20-43(40)52(47)45(38)28-44(39)51/h1-29H.

What are the key properties of 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?

26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene has a molecular weight of 663.78 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene is sourced from PubChem (CID 90432305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).