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

C57H33N5OS — CID 154954952

IUPAC2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccc(-c4cc(-c5ccc6ccc7cccnc7c6n5)cc(-c5cccc6oc7ccccc7c56)c4)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C57H33N5OS/c1-2-10-37(11-3-1)55-60-56(62-57(61-55)39-26-28-51-46(33-39)44-13-5-7-18-50(44)64-51)38-23-19-34(20-24-38)40-30-41(43-15-8-17-49-52(43)45-14-4-6-16-48(45)63-49)32-42(31-40)47-27-25-36-22-21-35-12-9-29-58-53(35)54(36)59-47/h1-33H
InChIKeyPUCIAYJRXBBGEJ-UHFFFAOYSA-N
MW835.99 g/mol
LogP15.24
Rot. Bonds6

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

2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 154954952) has the molecular formula C57H33N5OS and a molecular weight of 835.99 g/mol. Its IUPAC name is 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
PubChem CID154954952
Molecular FormulaC57H33N5OS
Molecular Weight835.99 g/mol
Exact Mass835.24
IUPAC Name2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccc(-c4cc(-c5ccc6ccc7cccnc7c6n5)cc(-c5cccc6oc7ccccc7c56)c4)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C57H33N5OS/c1-2-10-37(11-3-1)55-60-56(62-57(61-55)39-26-28-51-46(33-39)44-13-5-7-18-50(44)64-51)38-23-19-34(20-24-38)40-30-41(43-15-8-17-49-52(43)45-14-4-6-16-48(45)63-49)32-42(31-40)47-27-25-36-22-21-35-12-9-29-58-53(35)54(36)59-47/h1-33H
InChIKeyPUCIAYJRXBBGEJ-UHFFFAOYSA-N
XLogP15.24
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline (CID 154954952) is 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccc(-c4cc(-c5ccc6ccc7cccnc7c6n5)cc(-c5cccc6oc7ccccc7c56)c4)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is PUCIAYJRXBBGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5OS/c1-2-10-37(11-3-1)55-60-56(62-57(61-55)39-26-28-51-46(33-39)44-13-5-7-18-50(44)64-51)38-23-19-34(20-24-38)40-30-41(43-15-8-17-49-52(43)45-14-4-6-16-48(45)63-49)32-42(31-40)47-27-25-36-22-21-35-12-9-29-58-53(35)54(36)59-47/h1-33H.
What are the key properties of 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 835.99 g/mol, XLogP of 15.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzofuran-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 154954952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).