3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

C80H50BClN4O2S2 — CID 158777284

IUPAC3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESClc1cccc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.OB(O)c1cccc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
InChIInChI=1S/C40H24N2S.C22H13ClN2.C18H13BO2S/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)39-38(33)41-24-36(42-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)43-40(29)35;23-15-7-5-6-14(12-15)20-13-24-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)22(21)25-20;20-19(21)13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-24H;1-13H;1-11,20-21H
InChIKeyIQPWGIVKCBGMNF-UHFFFAOYSA-N
MW1209.71 g/mol
LogP20.96
Rot. Bonds6

About 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 158777284) has the molecular formula C80H50BClN4O2S2 and a molecular weight of 1209.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID158777284
Molecular FormulaC80H50BClN4O2S2
Molecular Weight1209.71 g/mol
Exact Mass1208.32
IUPAC Name3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESClc1cccc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.OB(O)c1cccc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
InChIInChI=1S/C40H24N2S.C22H13ClN2.C18H13BO2S/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)39-38(33)41-24-36(42-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)43-40(29)35;23-15-7-5-6-14(12-15)20-13-24-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)22(21)25-20;20-19(21)13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-24H;1-13H;1-11,20-21H
InChIKeyIQPWGIVKCBGMNF-UHFFFAOYSA-N
XLogP20.96
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.71
LogP ≤ 520.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine with MolForge

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Related Compounds

3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894
3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 160715656
10-bromophenanthro[9,10-b]pyrazine;[3-(3-dibenzothiophen-4-ylphenyl)phenyl]boronic acid;10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 157129873
3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063173
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475659
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410378
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (CID 158777284) is 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is Clc1cccc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.OB(O)c1cccc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is IQPWGIVKCBGMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S.C22H13ClN2.C18H13BO2S/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)39-38(33)41-24-36(42-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)43-40(29)35;23-15-7-5-6-14(12-15)20-13-24-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)22(21)25-20;20-19(21)13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-24H;1-13H;1-11,20-21H.
What are the key properties of 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 1209.71 g/mol, XLogP of 20.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 158777284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).