19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene

C42H24F2N4 — CID 90432400

IUPAC19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
SMILESFc1cccc(-c2cc(-c3cccc(F)c3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n6c7ccccc7nc56)c43)c2)c1
InChIInChI=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)48-36-16-4-1-13-30(36)31-19-20-33-40(41(31)48)32-14-2-5-17-37(32)47-38-18-6-3-15-34(38)46-42(33)47/h1-24H
InChIKeyPEHKXRHQUZUWFM-UHFFFAOYSA-N
MW622.68 g/mol
LogP10.90
Rot. Bonds3

About 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene

19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 90432400) 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]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
PubChem CID90432400
Molecular FormulaC42H24F2N4
Molecular Weight622.68 g/mol
Exact Mass622.20
IUPAC Name19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
SMILESFc1cccc(-c2cc(-c3cccc(F)c3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n6c7ccccc7nc56)c43)c2)c1
InChIInChI=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)48-36-16-4-1-13-30(36)31-19-20-33-40(41(31)48)32-14-2-5-17-37(32)47-38-18-6-3-15-34(38)46-42(33)47/h1-24H
InChIKeyPEHKXRHQUZUWFM-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 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene (CID 90432400) is 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene is Fc1cccc(-c2cc(-c3cccc(F)c3)nc(-n3c4ccccc4c4ccc5c(c6ccccc6n6c7ccccc7nc56)c43)c2)c1.
What is the InChIKey of 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?
The InChIKey is PEHKXRHQUZUWFM-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)48-36-16-4-1-13-30(36)31-19-20-33-40(41(31)48)32-14-2-5-17-37(32)47-38-18-6-3-15-34(38)46-42(33)47/h1-24H.
What are the key properties of 19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?
19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(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]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 90432400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).