3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline

C50H26F3IN6 — CID 155085131

IUPAC3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)c(-c4cnc5c(ccc6cccnc65)c4)c(I)c3)cc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C50H26F3IN6/c51-38-21-35(22-39(52)44(38)36-18-32-13-10-28-7-3-15-55-46(28)48(32)57-25-36)50-59-42(31-12-9-27-5-1-2-6-30(27)17-31)24-43(60-50)34-20-40(53)45(41(54)23-34)37-19-33-14-11-29-8-4-16-56-47(29)49(33)58-26-37/h1-26H
InChIKeyTVPDBTMIRGLICK-UHFFFAOYSA-N
MW894.70 g/mol
LogP13.18
Rot. Bonds5

About 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline

3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 155085131) has the molecular formula C50H26F3IN6 and a molecular weight of 894.70 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID155085131
Molecular FormulaC50H26F3IN6
Molecular Weight894.70 g/mol
Exact Mass894.12
IUPAC Name3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)c(-c4cnc5c(ccc6cccnc65)c4)c(I)c3)cc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C50H26F3IN6/c51-38-21-35(22-39(52)44(38)36-18-32-13-10-28-7-3-15-55-46(28)48(32)57-25-36)50-59-42(31-12-9-27-5-1-2-6-30(27)17-31)24-43(60-50)34-20-40(53)45(41(54)23-34)37-19-33-14-11-29-8-4-16-56-47(29)49(33)58-26-37/h1-26H
InChIKeyTVPDBTMIRGLICK-UHFFFAOYSA-N
XLogP13.18
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.70
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline (CID 155085131) is 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(-c2nc(-c3cc(F)c(-c4cnc5c(ccc6cccnc65)c4)c(I)c3)cc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cnc2c(ccc3cccnc32)c1.
What is the InChIKey of 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is TVPDBTMIRGLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3IN6/c51-38-21-35(22-39(52)44(38)36-18-32-13-10-28-7-3-15-55-46(28)48(32)57-25-36)50-59-42(31-12-9-27-5-1-2-6-30(27)17-31)24-43(60-50)34-20-40(53)45(41(54)23-34)37-19-33-14-11-29-8-4-16-56-47(29)49(33)58-26-37/h1-26H.
What are the key properties of 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline?
3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 894.70 g/mol, XLogP of 13.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[4-[3-fluoro-5-iodo-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-ylpyrimidin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 155085131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).