1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C100H96B4Br3IN4O8 — CID 158119687

IUPAC1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2ccc3c(c2)ncc2ccccc23)cc1.Brc1ccc(-c2ccc3c(c2)ncc2ccccc23)cc1.Brc1ccc(I)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4c(c3)ncc3ccccc34)cc2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)ncc2ccccc23)OC1(C)C
InChIInChI=1S/C25H24BNO2.C19H20BNO2.2C19H12BrN.C12H24B2O4.C6H4BrI/c1-24(2)25(3,4)29-26(28-24)20-12-9-17(10-13-20)18-11-14-22-21-8-6-5-7-19(21)16-27-23(22)15-18;1-18(2)19(3,4)23-20(22-18)14-9-10-16-15-8-6-5-7-13(15)12-21-17(16)11-14;2*20-16-8-5-13(6-9-16)14-7-10-18-17-4-2-1-3-15(17)12-21-19(18)11-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-3-6(8)4-2-5/h5-16H,1-4H3;5-12H,1-4H3;2*1-12H;1-8H3;1-4H
InChIKeyFRLJOQQUYWBXEG-UHFFFAOYSA-N
MW1891.75 g/mol
LogP25.98
Rot. Bonds6

About 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158119687) has the molecular formula C100H96B4Br3IN4O8 and a molecular weight of 1891.75 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158119687
Molecular FormulaC100H96B4Br3IN4O8
Molecular Weight1891.75 g/mol
Exact Mass1888.42
IUPAC Name1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2ccc3c(c2)ncc2ccccc23)cc1.Brc1ccc(-c2ccc3c(c2)ncc2ccccc23)cc1.Brc1ccc(I)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4c(c3)ncc3ccccc34)cc2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)ncc2ccccc23)OC1(C)C
InChIInChI=1S/C25H24BNO2.C19H20BNO2.2C19H12BrN.C12H24B2O4.C6H4BrI/c1-24(2)25(3,4)29-26(28-24)20-12-9-17(10-13-20)18-11-14-22-21-8-6-5-7-19(21)16-27-23(22)15-18;1-18(2)19(3,4)23-20(22-18)14-9-10-16-15-8-6-5-7-13(15)12-21-17(16)11-14;2*20-16-8-5-13(6-9-16)14-7-10-18-17-4-2-1-3-15(17)12-21-19(18)11-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-3-6(8)4-2-5/h5-16H,1-4H3;5-12H,1-4H3;2*1-12H;1-8H3;1-4H
InChIKeyFRLJOQQUYWBXEG-UHFFFAOYSA-N
XLogP25.98
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001891.75
LogP ≤ 525.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
2,3-bis(4-bromophenyl)quinoxaline;5-[4-[3-(4-bromophenyl)quinoxalin-2-yl]phenyl]-2-phenyl-1,3-benzoxazole;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;2-phenyl-5-[4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoxalin-2-yl]phenyl]-1,3-benzoxazole
CID 161180077
CID 158956097
CID 158956097
2-[4-(4-bromophenyl)naphthalen-1-yl]-4-phenylquinazoline;4-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161203620
1-bromo-4-phenylbenzene;4-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 158080517
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160905957
5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159971290
1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 160887146
N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-3-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(3-bromophenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;dibenzofuran-4-ylboronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159369170
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3,5-triazine;4,5,6-triphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 158138915
2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 159280875

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158119687) is 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2ccc3c(c2)ncc2ccccc23)cc1.Brc1ccc(-c2ccc3c(c2)ncc2ccccc23)cc1.Brc1ccc(I)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4c(c3)ncc3ccccc34)cc2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)ncc2ccccc23)OC1(C)C.
What is the InChIKey of 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is FRLJOQQUYWBXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BNO2.C19H20BNO2.2C19H12BrN.C12H24B2O4.C6H4BrI/c1-24(2)25(3,4)29-26(28-24)20-12-9-17(10-13-20)18-11-14-22-21-8-6-5-7-19(21)16-27-23(22)15-18;1-18(2)19(3,4)23-20(22-18)14-9-10-16-15-8-6-5-7-13(15)12-21-17(16)11-14;2*20-16-8-5-13(6-9-16)14-7-10-18-17-4-2-1-3-15(17)12-21-19(18)11-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-3-6(8)4-2-5/h5-16H,1-4H3;5-12H,1-4H3;2*1-12H;1-8H3;1-4H.
What are the key properties of 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1891.75 g/mol, XLogP of 25.98, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodobenzene;bis(3-(4-bromophenyl)phenanthridine);3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158119687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).