2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole

C106H78BBrN6O2 — CID 159814986

IUPAC2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole
SMILESBrc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.CC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)OC1(C)C.[2H]C([2H])([2H])c1cccc2c1nc1[nH]c3ccccc3n12.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccccc3n21
InChIInChI=1S/C38H25N3.C30H27BO2.C24H15Br.C14H11N3/c1-24-11-10-20-36-37(24)39-38-40(34-18-8-9-19-35(34)41(36)38)25-21-22-32-30-16-5-4-14-28(30)26-12-2-3-13-27(26)29-15-6-7-17-31(29)33(32)23-25;1-29(2)30(3,4)33-31(32-29)20-17-18-27-25-15-8-7-13-23(25)21-11-5-6-12-22(21)24-14-9-10-16-26(24)28(27)19-20;25-16-13-14-23-21-11-4-3-9-19(21)17-7-1-2-8-18(17)20-10-5-6-12-22(20)24(23)15-16;1-9-5-4-8-12-13(9)16-14-15-10-6-2-3-7-11(10)17(12)14/h2-23H,1H3;5-19H,1-4H3;1-15H;2-8H,1H3,(H,15,16)/b28-26-,29-27-,32-30-,33-31-;23-21-,24-22-,27-25-,28-26-;19-17-,20-18-,23-21-,24-22-;/i1D3;;;1D3
InChIKeyNLMSTMVRGQTPDM-HXWQISOSSA-N
MW1564.58 g/mol
LogP27.40
Rot. Bonds4

About 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole

2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole (PubChem CID 159814986) has the molecular formula C106H78BBrN6O2 and a molecular weight of 1564.58 g/mol. Its IUPAC name is 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole
PubChem CID159814986
Molecular FormulaC106H78BBrN6O2
Molecular Weight1564.58 g/mol
Exact Mass1562.58
IUPAC Name2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole
SMILESBrc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.CC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)OC1(C)C.[2H]C([2H])([2H])c1cccc2c1nc1[nH]c3ccccc3n12.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccccc3n21
InChIInChI=1S/C38H25N3.C30H27BO2.C24H15Br.C14H11N3/c1-24-11-10-20-36-37(24)39-38-40(34-18-8-9-19-35(34)41(36)38)25-21-22-32-30-16-5-4-14-28(30)26-12-2-3-13-27(26)29-15-6-7-17-31(29)33(32)23-25;1-29(2)30(3,4)33-31(32-29)20-17-18-27-25-15-8-7-13-23(25)21-11-5-6-12-22(21)24-14-9-10-16-26(24)28(27)19-20;25-16-13-14-23-21-11-4-3-9-19(21)17-7-1-2-8-18(17)20-10-5-6-12-22(20)24(23)15-16;1-9-5-4-8-12-13(9)16-14-15-10-6-2-3-7-11(10)17(12)14/h2-23H,1H3;5-19H,1-4H3;1-15H;2-8H,1H3,(H,15,16)/b28-26-,29-27-,32-30-,33-31-;23-21-,24-22-,27-25-,28-26-;19-17-,20-18-,23-21-,24-22-;/i1D3;;;1D3
InChIKeyNLMSTMVRGQTPDM-HXWQISOSSA-N
XLogP27.40
TPSA73.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001564.58
LogP ≤ 527.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole with MolForge

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Related Compounds

[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid
CID 158486910
2-bromo-5-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-5-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-fluoren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157353027
N-[4-(4-bromophenyl)phenyl]-N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 157576866
2-(3-Bromophenyl)-1-phenylbenzimidazole;2-(4-bromophenyl)-1-phenylbenzimidazole;9-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole;9-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole;(9-phenylcarbazol-2-yl)boronic acid;(9-phenylcarbazol-3-yl)boronic acid;9-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]carbazole;9-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole;9-phenyl-3-[3-(1-phenylbenzimidazol-2-yl)phenyl]carbazole;9-phenyl-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157637464
2-Bromotetraphenylene;21-phenyl-3-tetraphenylen-2-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
CID 157761549
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;3-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 157812364
3-bromo-5-phenylbenzimidazolo[1,2-a]benzimidazole;3-(9H-carbazol-3-yl)-5-phenylbenzimidazolo[1,2-a]benzimidazole;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 157815801
1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-iodobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;9H-carbazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158025750
2-Bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158092550
2-bromo-5-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-1-yl)-5-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-fluoren-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular hydrogen
CID 158127708
N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;5-[4-(4-bromophenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-phenyl-N-(4-phenylphenyl)aniline
CID 158137407
1-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1-(9H-fluoren-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-fluoren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158141038

Frequently Asked Questions

What is the IUPAC name of 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole (CID 159814986) is 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole is Brc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.CC1(C)OB(c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)OC1(C)C.[2H]C([2H])([2H])c1cccc2c1nc1[nH]c3ccccc3n12.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccccc3n21.
What is the InChIKey of 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole?
The InChIKey is NLMSTMVRGQTPDM-HXWQISOSSA-N. The full InChI is InChI=1S/C38H25N3.C30H27BO2.C24H15Br.C14H11N3/c1-24-11-10-20-36-37(24)39-38-40(34-18-8-9-19-35(34)41(36)38)25-21-22-32-30-16-5-4-14-28(30)26-12-2-3-13-27(26)29-15-6-7-17-31(29)33(32)23-25;1-29(2)30(3,4)33-31(32-29)20-17-18-27-25-15-8-7-13-23(25)21-11-5-6-12-22(21)24-14-9-10-16-26(24)28(27)19-20;25-16-13-14-23-21-11-4-3-9-19(21)17-7-1-2-8-18(17)20-10-5-6-12-22(20)24(23)15-16;1-9-5-4-8-12-13(9)16-14-15-10-6-2-3-7-11(10)17(12)14/h2-23H,1H3;5-19H,1-4H3;1-15H;2-8H,1H3,(H,15,16)/b28-26-,29-27-,32-30-,33-31-;23-21-,24-22-,27-25-,28-26-;19-17-,20-18-,23-21-,24-22-;/i1D3;;;1D3.
What are the key properties of 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole?
2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1564.58 g/mol, XLogP of 27.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromotetraphenylene;4,4,5,5-tetramethyl-2-tetraphenylen-2-yl-1,3,2-dioxaborolane;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole;4-(trideuteriomethyl)-6H-benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 159814986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).