19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene

C42H24F2N4 — CID 90432512

About 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene

19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 90432512) has the molecular formula C42H24F2N4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
• PubChem CID: 90432512
• Molecular Formula: C42H24F2N4
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.20
• IUPAC Name: 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
• SMILES: Fc1cccc(-c2cc(-c3cccc(F)c3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6c6nc7ccccc7n56)c43)c2)c1
• InChI: InChI=1S/C42H24F2N4/c43-28-11-7-9-25(21-28)27-23-35(26-10-8-12-29(44)22-26)45-39(24-27)48-36-17-5-3-13-30(36)32-19-20-38-40(41(32)48)31-14-1-2-15-33(31)42-46-34-16-4-6-18-37(34)47(38)42/h1-24H
• InChIKey: VDILQFUNUJDGHM-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	10.90
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 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene?

The IUPAC name of 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene (CID 90432512) is 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene.

What is the SMILES notation for 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene?

The canonical SMILES for 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene is Fc1cccc(-c2cc(-c3cccc(F)c3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6c6nc7ccccc7n56)c43)c2)c1.

What is the InChIKey of 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene?

The InChIKey is VDILQFUNUJDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F2N4/c43-28-11-7-9-25(21-28)27-23-35(26-10-8-12-29(44)22-26)45-39(24-27)48-36-17-5-3-13-30(36)32-19-20-38-40(41(32)48)31-14-1-2-15-33(31)42-46-34-16-4-6-18-37(34)47(38)42/h1-24H.

What are the key properties of 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene?

19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 622.68 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 90432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).