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

C80H50BBrN4O2S2 — CID 157129873

IUPAC10-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
SMILESBrc1ccc2c(c1)c1ccccc1c1nccnc21.OB(O)c1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c1
InChIInChI=1S/C40H24N2S.C24H17BO2S.C16H9BrN2/c1-2-14-33-31(12-1)36-24-28(18-19-34(36)39-38(33)41-20-21-42-39)26-9-5-8-25(22-26)27-10-6-11-29(23-27)30-15-7-16-35-32-13-3-4-17-37(32)43-40(30)35;26-25(27)19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-11-5-12-22-21-10-1-2-13-23(21)28-24(20)22;17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15/h1-24H;1-15,26-27H;1-9H
InChIKeyAIYAXXPWZKLMJN-UHFFFAOYSA-N
MW1254.16 g/mol
LogP21.07
Rot. Bonds6

About 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

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 (PubChem CID 157129873) has the molecular formula C80H50BBrN4O2S2 and a molecular weight of 1254.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID157129873
Molecular FormulaC80H50BBrN4O2S2
Molecular Weight1254.16 g/mol
Exact Mass1252.27
IUPAC Name10-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
SMILESBrc1ccc2c(c1)c1ccccc1c1nccnc21.OB(O)c1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c1
InChIInChI=1S/C40H24N2S.C24H17BO2S.C16H9BrN2/c1-2-14-33-31(12-1)36-24-28(18-19-34(36)39-38(33)41-20-21-42-39)26-9-5-8-25(22-26)27-10-6-11-29(23-27)30-15-7-16-35-32-13-3-4-17-37(32)43-40(30)35;26-25(27)19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-11-5-12-22-21-10-1-2-13-23(21)28-24(20)22;17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15/h1-24H;1-15,26-27H;1-9H
InChIKeyAIYAXXPWZKLMJN-UHFFFAOYSA-N
XLogP21.07
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.16
LogP ≤ 521.07
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 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 with MolForge

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Related Compounds

10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858379
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
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
10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063281
10-[4-[7-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063255
7-(3-carbazol-9-ylphenyl)-10-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
CID 89417098
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(c1)c1ccccc1c1nccnc21.OB(O)c1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c1.
What is the InChIKey of 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?
The InChIKey is AIYAXXPWZKLMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S.C24H17BO2S.C16H9BrN2/c1-2-14-33-31(12-1)36-24-28(18-19-34(36)39-38(33)41-20-21-42-39)26-9-5-8-25(22-26)27-10-6-11-29(23-27)30-15-7-16-35-32-13-3-4-17-37(32)43-40(30)35;26-25(27)19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-11-5-12-22-21-10-1-2-13-23(21)28-24(20)22;17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15/h1-24H;1-15,26-27H;1-9H.
What are the key properties of 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?
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 has a molecular weight of 1254.16 g/mol, XLogP of 21.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157129873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).