25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

C42H24F2N4 — CID 90432618

IUPAC25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
SMILESFc1cccc(-c2cc(-c3cccc(F)c3)nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7nc6c5ccc43)c2)c1
InChIInChI=1S/C42H24F2N4/c43-28-11-7-9-25(21-28)27-23-34(26-10-8-12-29(44)22-26)45-39(24-27)47-35-16-4-2-14-31(35)41-38(47)20-19-32-40(41)30-13-1-5-17-36(30)48-37-18-6-3-15-33(37)46-42(32)48/h1-24H
InChIKeyIRIYAUYLXZCTLD-UHFFFAOYSA-N
MW622.68 g/mol
LogP10.90
Rot. Bonds3

About 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (PubChem CID 90432618) has the molecular formula C42H24F2N4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

Compound Name25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
PubChem CID90432618
Molecular FormulaC42H24F2N4
Molecular Weight622.68 g/mol
Exact Mass622.20
IUPAC Name25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
SMILESFc1cccc(-c2cc(-c3cccc(F)c3)nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7nc6c5ccc43)c2)c1
InChIInChI=1S/C42H24F2N4/c43-28-11-7-9-25(21-28)27-23-34(26-10-8-12-29(44)22-26)45-39(24-27)47-35-16-4-2-14-31(35)41-38(47)20-19-32-40(41)30-13-1-5-17-36(30)48-37-18-6-3-15-33(37)46-42(32)48/h1-24H
InChIKeyIRIYAUYLXZCTLD-UHFFFAOYSA-N
XLogP10.90
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The IUPAC name of 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (CID 90432618) is 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.
What is the SMILES notation for 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The canonical SMILES for 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is Fc1cccc(-c2cc(-c3cccc(F)c3)nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccccc7nc6c5ccc43)c2)c1.
What is the InChIKey of 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The InChIKey is IRIYAUYLXZCTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F2N4/c43-28-11-7-9-25(21-28)27-23-34(26-10-8-12-29(44)22-26)45-39(24-27)47-35-16-4-2-14-31(35)41-38(47)20-19-32-40(41)30-13-1-5-17-36(30)48-37-18-6-3-15-33(37)46-42(32)48/h1-24H.
What are the key properties of 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-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 25-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 90432618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).