2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline

C69H41N5S2 — CID 154954936

IUPAC2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc(-c6ccc(-c7ccc(-c8nc(-c9ccccc9)nc(-c9cccc%10sc%11ccccc%11c9%10)n8)cc7)cc6)cc(-c6cccc7sc8ccccc8c67)c5)nc4c3n2)cc1
InChIInChI=1S/C69H41N5S2/c1-3-13-45(14-4-1)57-37-35-46-31-32-47-36-38-58(71-66(47)65(46)70-57)52-40-50(39-51(41-52)53-19-11-23-61-63(53)54-17-7-9-21-59(54)75-61)44-27-25-42(26-28-44)43-29-33-49(34-30-43)68-72-67(48-15-5-2-6-16-48)73-69(74-68)56-20-12-24-62-64(56)55-18-8-10-22-60(55)76-62/h1-41H
InChIKeyVGHGCWZRUMOZFA-UHFFFAOYSA-N
MW1004.26 g/mol
LogP19.04
Rot. Bonds8

About 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline

2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 154954936) has the molecular formula C69H41N5S2 and a molecular weight of 1004.26 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID154954936
Molecular FormulaC69H41N5S2
Molecular Weight1004.26 g/mol
Exact Mass1003.28
IUPAC Name2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc(-c6ccc(-c7ccc(-c8nc(-c9ccccc9)nc(-c9cccc%10sc%11ccccc%11c9%10)n8)cc7)cc6)cc(-c6cccc7sc8ccccc8c67)c5)nc4c3n2)cc1
InChIInChI=1S/C69H41N5S2/c1-3-13-45(14-4-1)57-37-35-46-31-32-47-36-38-58(71-66(47)65(46)70-57)52-40-50(39-51(41-52)53-19-11-23-61-63(53)54-17-7-9-21-59(54)75-61)44-27-25-42(26-28-44)43-29-33-49(34-30-43)68-72-67(48-15-5-2-6-16-48)73-69(74-68)56-20-12-24-62-64(56)55-18-8-10-22-60(55)76-62/h1-41H
InChIKeyVGHGCWZRUMOZFA-UHFFFAOYSA-N
XLogP19.04
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.26
LogP ≤ 519.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline with MolForge

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Related Compounds

2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 154954934
2-[4-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171402433
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997

Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline (CID 154954936) is 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cc(-c6ccc(-c7ccc(-c8nc(-c9ccccc9)nc(-c9cccc%10sc%11ccccc%11c9%10)n8)cc7)cc6)cc(-c6cccc7sc8ccccc8c67)c5)nc4c3n2)cc1.
What is the InChIKey of 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is VGHGCWZRUMOZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H41N5S2/c1-3-13-45(14-4-1)57-37-35-46-31-32-47-36-38-58(71-66(47)65(46)70-57)52-40-50(39-51(41-52)53-19-11-23-61-63(53)54-17-7-9-21-59(54)75-61)44-27-25-42(26-28-44)43-29-33-49(34-30-43)68-72-67(48-15-5-2-6-16-48)73-69(74-68)56-20-12-24-62-64(56)55-18-8-10-22-60(55)76-62/h1-41H.
What are the key properties of 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 1004.26 g/mol, XLogP of 19.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 154954936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).