3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline

C45H25F2I3N4 — CID 163637292

IUPAC3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(C2=IC(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)=IC(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)=I2)c1
InChIInChI=1S/C45H25F2I3N4/c46-37-21-34(22-38(47)23-37)45-49-43(30-11-5-26(6-12-30)35-19-32-15-9-28-3-1-17-51-39(28)41(32)53-24-35)48-44(50-45)31-13-7-27(8-14-31)36-20-33-16-10-29-4-2-18-52-40(29)42(33)54-25-36/h1-25H
InChIKeyIBGNKHSEYPDAFA-UHFFFAOYSA-N
MW1040.43 g/mol
LogP12.25
Rot. Bonds5

About 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline

3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 163637292) has the molecular formula C45H25F2I3N4 and a molecular weight of 1040.43 g/mol. Its IUPAC name is 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline
PubChem CID163637292
Molecular FormulaC45H25F2I3N4
Molecular Weight1040.43 g/mol
Exact Mass1039.92
IUPAC Name3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(C2=IC(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)=IC(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)=I2)c1
InChIInChI=1S/C45H25F2I3N4/c46-37-21-34(22-38(47)23-37)45-49-43(30-11-5-26(6-12-30)35-19-32-15-9-28-3-1-17-51-39(28)41(32)53-24-35)48-44(50-45)31-13-7-27(8-14-31)36-20-33-16-10-29-4-2-18-52-40(29)42(33)54-25-36/h1-25H
InChIKeyIBGNKHSEYPDAFA-UHFFFAOYSA-N
XLogP12.25
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.43
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
3,8-bis(4-fluorophenyl)-1,10-phenanthroline;rhenium
CID 59104701
3-(4-propoxyphenyl)-1,10-phenanthroline
CID 174763082
3-[4-(5-pyrazin-2-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline
CID 146248863
3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
N,N-bis[4-(1,10-phenanthrolin-3-yl)phenyl]-7-phenylphenanthren-2-amine
CID 170404750
8-(3,5-difluorophenyl)quinoline-7-carbaldehyde
CID 86709597
3-[6-[3-(4-phenylphenyl)-5-quinolin-8-ylphenyl]-3-pyridinyl]-1,10-phenanthroline
CID 171459977
3-(4-fluorophenyl)sulfanyl-1,10-phenanthroline
CID 166805531
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
3-[6-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-3-pyridinyl]-1,10-phenanthroline
CID 167411895

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline (CID 163637292) is 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(F)cc(C2=IC(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)=IC(c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)=I2)c1.
What is the InChIKey of 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is IBGNKHSEYPDAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2I3N4/c46-37-21-34(22-38(47)23-37)45-49-43(30-11-5-26(6-12-30)35-19-32-15-9-28-3-1-17-51-39(28)41(32)53-24-35)48-44(50-45)31-13-7-27(8-14-31)36-20-33-16-10-29-4-2-18-52-40(29)42(33)54-25-36/h1-25H.
What are the key properties of 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline?
3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 1040.43 g/mol, XLogP of 12.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 163637292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).