3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline

C31H18N4S — CID 118118693

IUPAC3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline
SMILESc1ccc(-c2nc3c4ccncc4c4cnccc4c3n2-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C31H18N4S/c1-2-7-19(8-3-1)31-34-28-21-13-15-32-17-24(21)25-18-33-16-14-22(25)29(28)35(31)26-11-6-10-23-20-9-4-5-12-27(20)36-30(23)26/h1-18H
InChIKeyNOBYSLZRHUAAFX-UHFFFAOYSA-N
MW478.58 g/mol
LogP8.16
Rot. Bonds2

About 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline

3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline (PubChem CID 118118693) has the molecular formula C31H18N4S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline
PubChem CID118118693
Molecular FormulaC31H18N4S
Molecular Weight478.58 g/mol
Exact Mass478.13
IUPAC Name3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline
SMILESc1ccc(-c2nc3c4ccncc4c4cnccc4c3n2-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C31H18N4S/c1-2-7-19(8-3-1)31-34-28-21-13-15-32-17-24(21)25-18-33-16-14-22(25)29(28)35(31)26-11-6-10-23-20-9-4-5-12-27(20)36-30(23)26/h1-18H
InChIKeyNOBYSLZRHUAAFX-UHFFFAOYSA-N
XLogP8.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 126500748
5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 129269074
4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene
CID 149359320
8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 126500698
bis(24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene);24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-20,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene
CID 159845550
7-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-c]pyridine
CID 177115829
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole
CID 172500275
12-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574802
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 122525298
20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 138640080
5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
CID 140703665

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline?
The IUPAC name of 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline (CID 118118693) is 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline.
What is the SMILES notation for 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline?
The canonical SMILES for 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline is c1ccc(-c2nc3c4ccncc4c4cnccc4c3n2-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline?
The InChIKey is NOBYSLZRHUAAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4S/c1-2-7-19(8-3-1)31-34-28-21-13-15-32-17-24(21)25-18-33-16-14-22(25)29(28)35(31)26-11-6-10-23-20-9-4-5-12-27(20)36-30(23)26/h1-18H.
What are the key properties of 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline?
3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline has a molecular weight of 478.58 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-2-phenylimidazo[4,5-f][2,9]phenanthroline is sourced from PubChem (CID 118118693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).