4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C111H80BBrN4O2S2 — CID 157161450

IUPAC4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESBrc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.C.CC1(C)OB(c2cccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)c2)OC1(C)C.c1cc(-c2cccc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
InChIInChI=1S/C52H32N2S.C34H29BN2O2.C24H15BrS.CH4/c1-3-23-45-42(20-1)43-21-2-4-24-46(43)51-50(45)53-32-48(54-51)40-19-10-17-38(31-40)36-15-8-13-34(29-36)33-12-7-14-35(28-33)37-16-9-18-39(30-37)41-25-11-26-47-44-22-5-6-27-49(44)55-52(41)47;1-33(2)34(3,4)39-35(38-33)25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30;25-19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-11-5-12-22-21-10-1-2-13-23(21)26-24(20)22;/h1-32H;5-21H,1-4H3;1-15H;1H4
InChIKeyAMKQJRIHKPLZQX-UHFFFAOYSA-N
MW1656.74 g/mol
LogP31.00
Rot. Bonds10

About 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 157161450) has the molecular formula C111H80BBrN4O2S2 and a molecular weight of 1656.74 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID157161450
Molecular FormulaC111H80BBrN4O2S2
Molecular Weight1656.74 g/mol
Exact Mass1654.50
IUPAC Name4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESBrc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.C.CC1(C)OB(c2cccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)c2)OC1(C)C.c1cc(-c2cccc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
InChIInChI=1S/C52H32N2S.C34H29BN2O2.C24H15BrS.CH4/c1-3-23-45-42(20-1)43-21-2-4-24-46(43)51-50(45)53-32-48(54-51)40-19-10-17-38(31-40)36-15-8-13-34(29-36)33-12-7-14-35(28-33)37-16-9-18-39(30-37)41-25-11-26-47-44-22-5-6-27-49(44)55-52(41)47;1-33(2)34(3,4)39-35(38-33)25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30;25-19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-11-5-12-22-21-10-1-2-13-23(21)26-24(20)22;/h1-32H;5-21H,1-4H3;1-15H;1H4
InChIKeyAMKQJRIHKPLZQX-UHFFFAOYSA-N
XLogP31.00
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001656.74
LogP ≤ 531.00
H-Bond Donors ≤ 50
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 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 157161450) is 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is Brc1cccc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.C.CC1(C)OB(c2cccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)c2)OC1(C)C.c1cc(-c2cccc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.
What is the InChIKey of 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is AMKQJRIHKPLZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S.C34H29BN2O2.C24H15BrS.CH4/c1-3-23-45-42(20-1)43-21-2-4-24-46(43)51-50(45)53-32-48(54-51)40-19-10-17-38(31-40)36-15-8-13-34(29-36)33-12-7-14-35(28-33)37-16-9-18-39(30-37)41-25-11-26-47-44-22-5-6-27-49(44)55-52(41)47;1-33(2)34(3,4)39-35(38-33)25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30;25-19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-11-5-12-22-21-10-1-2-13-23(21)26-24(20)22;/h1-32H;5-21H,1-4H3;1-15H;1H4.
What are the key properties of 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 1656.74 g/mol, XLogP of 31.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 157161450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).