1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C99H111B3Br3ClO6 — CID 160827628

IUPAC1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrBr.C.CC(C)(C)Cl.CC(C)(C)c1cc2ccc3ccc(B4OC(C)(C)C(C)(C)O4)c4ccc(c1)c2c34.CC(C)(C)c1cc2ccc3ccc(Br)c4ccc(c1)c2c34.CC(C)(C)c1cc2ccc3cccc4ccc(c1)c2c34.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C26H29BO2.C20H17Br.C20H18.C16H10.C12H24B2O4.C4H9Cl.CH4.Br2/c1-24(2,3)19-14-17-9-8-16-11-13-21(27-28-25(4,5)26(6,7)29-27)20-12-10-18(15-19)22(17)23(16)20;1-20(2,3)15-10-13-5-4-12-7-9-17(21)16-8-6-14(11-15)18(13)19(12)16;1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(2,3)5;;1-2/h8-15H,1-7H3;4-11H,1-3H3;4-12H,1-3H3;1-10H;1-8H3;1-3H3;1H4;
InChIKeySGJUQJXRPZJIOR-UHFFFAOYSA-N
MW1704.57 g/mol
LogP29.89
Rot. Bonds2

About 1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160827628) has the molecular formula C99H111B3Br3ClO6 and a molecular weight of 1704.57 g/mol. Its IUPAC name is 1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;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-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID160827628
Molecular FormulaC99H111B3Br3ClO6
Molecular Weight1704.57 g/mol
Exact Mass1700.59
IUPAC Name1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrBr.C.CC(C)(C)Cl.CC(C)(C)c1cc2ccc3ccc(B4OC(C)(C)C(C)(C)O4)c4ccc(c1)c2c34.CC(C)(C)c1cc2ccc3ccc(Br)c4ccc(c1)c2c34.CC(C)(C)c1cc2ccc3cccc4ccc(c1)c2c34.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C26H29BO2.C20H17Br.C20H18.C16H10.C12H24B2O4.C4H9Cl.CH4.Br2/c1-24(2,3)19-14-17-9-8-16-11-13-21(27-28-25(4,5)26(6,7)29-27)20-12-10-18(15-19)22(17)23(16)20;1-20(2,3)15-10-13-5-4-12-7-9-17(21)16-8-6-14(11-15)18(13)19(12)16;1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(2,3)5;;1-2/h8-15H,1-7H3;4-11H,1-3H3;4-12H,1-3H3;1-10H;1-8H3;1-3H3;1H4;
InChIKeySGJUQJXRPZJIOR-UHFFFAOYSA-N
XLogP29.89
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001704.57
LogP ≤ 529.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89470709
5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane
CID 162240343
1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
CID 87390184
2-[4-(7-tert-butylpyren-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89348800
3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-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
CID 157324586
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
CID 171780177
2,5-ditert-butylperylene;2-[8,11-ditert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;perylene;bis(2,5,8,11-tetratert-butylperylene);4,4,5,5-tetramethyl-2-(5,8,11-tritert-butylperylen-2-yl)-1,3,2-dioxaborolane;2,5,8-tritert-butylperylene
CID 159980923
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane
CID 158526891
methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane
CID 163871121
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
4-bromo-2,7-ditert-butylpyrene
CID 15111850

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;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-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160827628) is 1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;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-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;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-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is BrBr.C.CC(C)(C)Cl.CC(C)(C)c1cc2ccc3ccc(B4OC(C)(C)C(C)(C)O4)c4ccc(c1)c2c34.CC(C)(C)c1cc2ccc3ccc(Br)c4ccc(c1)c2c34.CC(C)(C)c1cc2ccc3cccc4ccc(c1)c2c34.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is SGJUQJXRPZJIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BO2.C20H17Br.C20H18.C16H10.C12H24B2O4.C4H9Cl.CH4.Br2/c1-24(2,3)19-14-17-9-8-16-11-13-21(27-28-25(4,5)26(6,7)29-27)20-12-10-18(15-19)22(17)23(16)20;1-20(2,3)15-10-13-5-4-12-7-9-17(21)16-8-6-14(11-15)18(13)19(12)16;1-20(2,3)17-11-15-9-7-13-5-4-6-14-8-10-16(12-17)19(15)18(13)14;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(2,3)5;;1-2/h8-15H,1-7H3;4-11H,1-3H3;4-12H,1-3H3;1-10H;1-8H3;1-3H3;1H4;.
What are the key properties of 1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;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 1704.57 g/mol, XLogP of 29.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-tert-butylpyrene;2-tert-butylpyrene;2-(7-tert-butylpyren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-2-methylpropane;methane;molecular bromine;pyrene;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 160827628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).