7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline

C74H29F11N4S — CID 129174852

IUPAC7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline
SMILESFc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1c1c(F)c(-c3ccc4ccc5c(-c6cccc7c8cc(-c9ccc%10c(c9)sc9cc(C#Cc%11ccc%12ccc%13cccnc%13c%12n%11)ccc9%10)ccc8c8ccccc8c67)ccnc5c4n3)c(F)c(F)c21
InChIInChI=1S/C74H29F11N4S/c75-60-53(61(76)62(77)55-54(60)56-58(65(80)69(84)67(82)63(56)78)59-57(55)64(79)68(83)70(85)66(59)81)49-25-18-35-15-24-47-41(26-28-87-74(47)73(35)89-49)45-8-3-9-46-48-30-36(16-22-40(48)39-6-1-2-7-44(39)52(45)46)37-17-23-43-42-21-11-32(29-50(42)90-51(43)31-37)10-19-38-20-14-34-13-12-33-5-4-27-86-71(33)72(34)88-38/h1-9,11-18,20-31H
InChIKeyAMVMSELBPJSZEB-UHFFFAOYSA-N
MW1215.12 g/mol
LogP21.10
Rot. Bonds3

About 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline

7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline (PubChem CID 129174852) has the molecular formula C74H29F11N4S and a molecular weight of 1215.12 g/mol. Its IUPAC name is 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline
PubChem CID129174852
Molecular FormulaC74H29F11N4S
Molecular Weight1215.12 g/mol
Exact Mass1214.19
IUPAC Name7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline
SMILESFc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1c1c(F)c(-c3ccc4ccc5c(-c6cccc7c8cc(-c9ccc%10c(c9)sc9cc(C#Cc%11ccc%12ccc%13cccnc%13c%12n%11)ccc9%10)ccc8c8ccccc8c67)ccnc5c4n3)c(F)c(F)c21
InChIInChI=1S/C74H29F11N4S/c75-60-53(61(76)62(77)55-54(60)56-58(65(80)69(84)67(82)63(56)78)59-57(55)64(79)68(83)70(85)66(59)81)49-25-18-35-15-24-47-41(26-28-87-74(47)73(35)89-49)45-8-3-9-46-48-30-36(16-22-40(48)39-6-1-2-7-44(39)52(45)46)37-17-23-43-42-21-11-32(29-50(42)90-51(43)31-37)10-19-38-20-14-34-13-12-33-5-4-27-86-71(33)72(34)88-38/h1-9,11-18,20-31H
InChIKeyAMVMSELBPJSZEB-UHFFFAOYSA-N
XLogP21.10
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.12
LogP ≤ 521.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline 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 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline?
The IUPAC name of 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline (CID 129174852) is 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline?
The canonical SMILES for 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline is Fc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1c1c(F)c(-c3ccc4ccc5c(-c6cccc7c8cc(-c9ccc%10c(c9)sc9cc(C#Cc%11ccc%12ccc%13cccnc%13c%12n%11)ccc9%10)ccc8c8ccccc8c67)ccnc5c4n3)c(F)c(F)c21.
What is the InChIKey of 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline?
The InChIKey is AMVMSELBPJSZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H29F11N4S/c75-60-53(61(76)62(77)55-54(60)56-58(65(80)69(84)67(82)63(56)78)59-57(55)64(79)68(83)70(85)66(59)81)49-25-18-35-15-24-47-41(26-28-87-74(47)73(35)89-49)45-8-3-9-46-48-30-36(16-22-40(48)39-6-1-2-7-44(39)52(45)46)37-17-23-43-42-21-11-32(29-50(42)90-51(43)31-37)10-19-38-20-14-34-13-12-33-5-4-27-86-71(33)72(34)88-38/h1-9,11-18,20-31H.
What are the key properties of 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline?
7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline has a molecular weight of 1215.12 g/mol, XLogP of 21.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[7-[2-(1,10-phenanthrolin-2-yl)ethynyl]dibenzothiophen-3-yl]triphenylen-1-yl]-2-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 129174852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).