19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene

C41H22F2N4S — CID 134337933

IUPAC19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
SMILESFc1cccc(-c2nc(-c3cccc(F)c3)nc(-n3c4ccccc4c4ccc5c6ccc7c8ccccc8sc7c6ccc5c43)n2)c1
InChIInChI=1S/C41H22F2N4S/c42-25-9-5-7-23(21-25)39-44-40(24-8-6-10-26(43)22-24)46-41(45-39)47-35-13-3-1-11-29(35)32-17-15-27-28-16-19-34-30-12-2-4-14-36(30)48-38(34)33(28)20-18-31(27)37(32)47/h1-22H
InChIKeyBUNLCFRPHJZVDN-UHFFFAOYSA-N
MW640.72 g/mol
LogP11.26
Rot. Bonds3

About 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene

19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene (PubChem CID 134337933) has the molecular formula C41H22F2N4S and a molecular weight of 640.72 g/mol. Its IUPAC name is 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
PubChem CID134337933
Molecular FormulaC41H22F2N4S
Molecular Weight640.72 g/mol
Exact Mass640.15
IUPAC Name19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
SMILESFc1cccc(-c2nc(-c3cccc(F)c3)nc(-n3c4ccccc4c4ccc5c6ccc7c8ccccc8sc7c6ccc5c43)n2)c1
InChIInChI=1S/C41H22F2N4S/c42-25-9-5-7-23(21-25)39-44-40(24-8-6-10-26(43)22-24)46-41(45-39)47-35-13-3-1-11-29(35)32-17-15-27-28-16-19-34-30-12-2-4-14-36(30)48-38(34)33(28)20-18-31(27)37(32)47/h1-22H
InChIKeyBUNLCFRPHJZVDN-UHFFFAOYSA-N
XLogP11.26
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene (CID 134337933) is 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene is Fc1cccc(-c2nc(-c3cccc(F)c3)nc(-n3c4ccccc4c4ccc5c6ccc7c8ccccc8sc7c6ccc5c43)n2)c1.
What is the InChIKey of 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene?
The InChIKey is BUNLCFRPHJZVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22F2N4S/c42-25-9-5-7-23(21-25)39-44-40(24-8-6-10-26(43)22-24)46-41(45-39)47-35-13-3-1-11-29(35)32-17-15-27-28-16-19-34-30-12-2-4-14-36(30)48-38(34)33(28)20-18-31(27)37(32)47/h1-22H.
What are the key properties of 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene?
19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene has a molecular weight of 640.72 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4,6-bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 134337933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).