tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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

C89H118B3Br3IN3O6 — CID 158420573

IUPACtris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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
SMILESBrCI.CB1OC(C)(C)C(C)(C)O1.CBr.CC.CC.CC.CC.CC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCBr.c1ccc2c(c1)c1cccc3c4ccccc4n2c13.c1ccc2c(c1)c1cccc3c4ccccc4n2c13.c1ccc2c(c1)c1cccc3c4ccccc4n2c13
InChIInChI=1S/3C18H11N.C12H24B2O4.C7H15BO2.C2H5Br.6C2H6.CH2BrI.CH3Br/c3*1-3-10-16-12(6-1)14-8-5-9-15-13-7-2-4-11-17(13)19(16)18(14)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2-3;6*1-2;2-1-3;1-2/h3*1-11H;1-8H3;1-5H3;2H2,1H3;6*1-2H3;1H2;1H3
InChIKeyHALCAGZQDVLCPI-UHFFFAOYSA-N
MW1724.99 g/mol
LogP28.81
Rot. Bonds1

About tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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

tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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 (PubChem CID 158420573) has the molecular formula C89H118B3Br3IN3O6 and a molecular weight of 1724.99 g/mol. Its IUPAC name is tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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.

Molecular Properties

Compound Nametris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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
PubChem CID158420573
Molecular FormulaC89H118B3Br3IN3O6
Molecular Weight1724.99 g/mol
Exact Mass1721.59
IUPAC Nametris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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
SMILESBrCI.CB1OC(C)(C)C(C)(C)O1.CBr.CC.CC.CC.CC.CC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCBr.c1ccc2c(c1)c1cccc3c4ccccc4n2c13.c1ccc2c(c1)c1cccc3c4ccccc4n2c13.c1ccc2c(c1)c1cccc3c4ccccc4n2c13
InChIInChI=1S/3C18H11N.C12H24B2O4.C7H15BO2.C2H5Br.6C2H6.CH2BrI.CH3Br/c3*1-3-10-16-12(6-1)14-8-5-9-15-13-7-2-4-11-17(13)19(16)18(14)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2-3;6*1-2;2-1-3;1-2/h3*1-11H;1-8H3;1-5H3;2H2,1H3;6*1-2H3;1H2;1H3
InChIKeyHALCAGZQDVLCPI-UHFFFAOYSA-N
XLogP28.81
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001724.99
LogP ≤ 528.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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 with MolForge

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Related Compounds

CID 168340017
CID 168340017
CID 168340020
CID 168340020
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 58113370
N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 58113384
5-[3,5-Bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221847
Bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane
CID 59221913
10-[3,5-Bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 68009880
9-Phenyl-3-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 89594565
5,7-Bis(4-hexylphenyl)-2,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]carbazole
CID 89902613
5,12-Bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole
CID 90085357
10-(1-Azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-5-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 117997041
5-(1-Azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-10-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 117997054

Frequently Asked Questions

What is the IUPAC name of tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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?
The IUPAC name of tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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 158420573) is tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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.
What is the SMILES notation for tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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?
The canonical SMILES for tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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 is BrCI.CB1OC(C)(C)C(C)(C)O1.CBr.CC.CC.CC.CC.CC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCBr.c1ccc2c(c1)c1cccc3c4ccccc4n2c13.c1ccc2c(c1)c1cccc3c4ccccc4n2c13.c1ccc2c(c1)c1cccc3c4ccccc4n2c13.
What is the InChIKey of tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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?
The InChIKey is HALCAGZQDVLCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H11N.C12H24B2O4.C7H15BO2.C2H5Br.6C2H6.CH2BrI.CH3Br/c3*1-3-10-16-12(6-1)14-8-5-9-15-13-7-2-4-11-17(13)19(16)18(14)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2-3;6*1-2;2-1-3;1-2/h3*1-11H;1-8H3;1-5H3;2H2,1H3;6*1-2H3;1H2;1H3.
What are the key properties of tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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?
tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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 has a molecular weight of 1724.99 g/mol, XLogP of 28.81, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene);bromoethane;bromo(iodo)methane;bromomethane;ethane;2,4,4,5,5-pentamethyl-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 is sourced from PubChem (CID 158420573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).