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

C69H53BBrN7O2 — CID 157353027

IUPAC2-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
SMILESBrc1ccc2c(c1)n1c3ccccc3nc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)-c2ccccc2C3)OC1(C)C.c1ccc(-n2c3ccc(-c4ccc5[nH]c6ccccc6c5c4)cc3n3c4ccccc4nc23)cc1
InChIInChI=1S/C31H20N4.C19H21BO2.C19H12BrN3/c1-2-8-22(9-3-1)34-29-17-15-21(19-30(29)35-28-13-7-6-12-27(28)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;1-18(2)19(3,4)22-20(21-18)15-10-9-14-11-13-7-5-6-8-16(13)17(14)12-15;20-13-10-11-17-18(12-13)23-16-9-5-4-8-15(16)21-19(23)22(17)14-6-2-1-3-7-14/h1-19,32H;5-10,12H,11H2,1-4H3;1-12H
InChIKeyBHTIRMWPDSBCJJ-UHFFFAOYSA-N
MW1102.95 g/mol
LogP16.48
Rot. Bonds4

About 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

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 (PubChem CID 157353027) has the molecular formula C69H53BBrN7O2 and a molecular weight of 1102.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157353027
Molecular FormulaC69H53BBrN7O2
Molecular Weight1102.95 g/mol
Exact Mass1101.35
IUPAC Name2-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
SMILESBrc1ccc2c(c1)n1c3ccccc3nc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)-c2ccccc2C3)OC1(C)C.c1ccc(-n2c3ccc(-c4ccc5[nH]c6ccccc6c5c4)cc3n3c4ccccc4nc23)cc1
InChIInChI=1S/C31H20N4.C19H21BO2.C19H12BrN3/c1-2-8-22(9-3-1)34-29-17-15-21(19-30(29)35-28-13-7-6-12-27(28)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;1-18(2)19(3,4)22-20(21-18)15-10-9-14-11-13-7-5-6-8-16(13)17(14)12-15;20-13-10-11-17-18(12-13)23-16-9-5-4-8-15(16)21-19(23)22(17)14-6-2-1-3-7-14/h1-19,32H;5-10,12H,11H2,1-4H3;1-12H
InChIKeyBHTIRMWPDSBCJJ-UHFFFAOYSA-N
XLogP16.48
TPSA78.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.95
LogP ≤ 516.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]-5H-benzimidazolo[1,2-a]benzimidazole
CID 137307982
3-Bromo-10-[4-[4-bromo-10-[4-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 145283685
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-fluoren-1-yl)-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 157068239
19-(4-Benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;7-(4-bromophenyl)benzo[c]carbazole;19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene
CID 157072789
9-(4-Bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-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 157381851
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole;4-(9H-fluoren-3-yl)-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 157550051
1-(3-Bromophenyl)-2-phenylbenzimidazole;1-[3-(6-fluoranthen-3-ylnaphthalen-2-yl)phenyl]-2-phenylbenzimidazole;2-(6-fluoranthen-3-ylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157675306
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
N,N-bis(4-bromophenyl)-4-phenylaniline;N,N-bis[4-[3-(1,2-diphenylbenzimidazol-5-yl)phenyl]phenyl]-4-phenylaniline;5-(3-bromophenyl)-1,2-diphenylbenzimidazole;bis(1,2-diphenyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole)
CID 157847895
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(c1)n1c3ccccc3nc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)-c2ccccc2C3)OC1(C)C.c1ccc(-n2c3ccc(-c4ccc5[nH]c6ccccc6c5c4)cc3n3c4ccccc4nc23)cc1.
What is the InChIKey of 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?
The InChIKey is BHTIRMWPDSBCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4.C19H21BO2.C19H12BrN3/c1-2-8-22(9-3-1)34-29-17-15-21(19-30(29)35-28-13-7-6-12-27(28)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;1-18(2)19(3,4)22-20(21-18)15-10-9-14-11-13-7-5-6-8-16(13)17(14)12-15;20-13-10-11-17-18(12-13)23-16-9-5-4-8-15(16)21-19(23)22(17)14-6-2-1-3-7-14/h1-19,32H;5-10,12H,11H2,1-4H3;1-12H.
What are the key properties of 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?
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 has a molecular weight of 1102.95 g/mol, XLogP of 16.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157353027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).