4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran

C85H58BBrO4 — CID 162217055

IUPAC4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
SMILESBrc1cccc(-c2cccc3c2oc2ccccc23)c1.C.OB(O)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C42H26O.C24H17BO2.C18H11BrO.CH4/c1-2-12-28-25-31(24-23-27(28)11-1)41-36-18-5-3-16-34(36)40(35-17-4-6-19-37(35)41)30-14-9-13-29(26-30)32-20-10-21-38-33-15-7-8-22-39(33)43-42(32)38;26-25(27)24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16;/h1-26H;1-15,26-27H;1-11H;1H4
InChIKeyZTPONXVBZCOZGX-UHFFFAOYSA-N
MW1234.11 g/mol
LogP23.19
Rot. Bonds6

About 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran

4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 162217055) has the molecular formula C85H58BBrO4 and a molecular weight of 1234.11 g/mol. Its IUPAC name is 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

Compound Name4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
PubChem CID162217055
Molecular FormulaC85H58BBrO4
Molecular Weight1234.11 g/mol
Exact Mass1232.36
IUPAC Name4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
SMILESBrc1cccc(-c2cccc3c2oc2ccccc23)c1.C.OB(O)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C42H26O.C24H17BO2.C18H11BrO.CH4/c1-2-12-28-25-31(24-23-27(28)11-1)41-36-18-5-3-16-34(36)40(35-17-4-6-19-37(35)41)30-14-9-13-29(26-30)32-20-10-21-38-33-15-7-8-22-39(33)43-42(32)38;26-25(27)24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16;/h1-26H;1-15,26-27H;1-11H;1H4
InChIKeyZTPONXVBZCOZGX-UHFFFAOYSA-N
XLogP23.19
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001234.11
LogP ≤ 523.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)dibenzofuran;[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 160536031
2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 161175720
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 143811483
4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 161071042
3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
CID 162212474
4-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536066
4-[4-(2,10-dinaphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 58323570
4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran;4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 157062382
2-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran
CID 155334995
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 161467576
9-[3-[10-(3-dibenzofuran-4-ylphenyl)anthracen-9-yl]phenyl]carbazole;9,10-dinaphthalen-2-ylanthracene
CID 159084891
1-benzofuran-2-ylboronic acid;1-bromo-3-iodobenzene;2-(3-bromophenyl)-1-benzofuran;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzofuran
CID 159321571

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran?
The IUPAC name of 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran (CID 162217055) is 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran.
What is the SMILES notation for 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran?
The canonical SMILES for 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran is Brc1cccc(-c2cccc3c2oc2ccccc23)c1.C.OB(O)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran?
The InChIKey is ZTPONXVBZCOZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O.C24H17BO2.C18H11BrO.CH4/c1-2-12-28-25-31(24-23-27(28)11-1)41-36-18-5-3-16-34(36)40(35-17-4-6-19-37(35)41)30-14-9-13-29(26-30)32-20-10-21-38-33-15-7-8-22-39(33)43-42(32)38;26-25(27)24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16;/h1-26H;1-15,26-27H;1-11H;1H4.
What are the key properties of 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran?
4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran has a molecular weight of 1234.11 g/mol, XLogP of 23.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 162217055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).