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

C70H54BBrN6O2 — CID 158141038

IUPAC1-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
SMILESBrc1cccc2nc3n(-c4ccccc4)c4ccccc4n3c12.CC1(C)OB(c2ccc3c(c2)-c2ccccc2C3)OC1(C)C.c1ccc(-n2c3ccccc3n3c4c(-c5ccc6c(c5)-c5ccccc5C6)cccc4nc23)cc1
InChIInChI=1S/C32H21N3.C19H21BO2.C19H12BrN3/c1-2-10-24(11-3-1)34-29-15-6-7-16-30(29)35-31-26(13-8-14-28(31)33-32(34)35)23-18-17-22-19-21-9-4-5-12-25(21)27(22)20-23;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;20-14-9-6-10-15-18(14)23-17-12-5-4-11-16(17)22(19(23)21-15)13-7-2-1-3-8-13/h1-18,20H,19H2;5-10,12H,11H2,1-4H3;1-12H
InChIKeyFTYCZPYCYCPRCF-UHFFFAOYSA-N
MW1101.96 g/mol
LogP16.42
Rot. Bonds4

About 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

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 (PubChem CID 158141038) has the molecular formula C70H54BBrN6O2 and a molecular weight of 1101.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158141038
Molecular FormulaC70H54BBrN6O2
Molecular Weight1101.96 g/mol
Exact Mass1100.36
IUPAC Name1-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
SMILESBrc1cccc2nc3n(-c4ccccc4)c4ccccc4n3c12.CC1(C)OB(c2ccc3c(c2)-c2ccccc2C3)OC1(C)C.c1ccc(-n2c3ccccc3n3c4c(-c5ccc6c(c5)-c5ccccc5C6)cccc4nc23)cc1
InChIInChI=1S/C32H21N3.C19H21BO2.C19H12BrN3/c1-2-10-24(11-3-1)34-29-15-6-7-16-30(29)35-31-26(13-8-14-28(31)33-32(34)35)23-18-17-22-19-21-9-4-5-12-25(21)27(22)20-23;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;20-14-9-6-10-15-18(14)23-17-12-5-4-11-16(17)22(19(23)21-15)13-7-2-1-3-8-13/h1-18,20H,19H2;5-10,12H,11H2,1-4H3;1-12H
InChIKeyFTYCZPYCYCPRCF-UHFFFAOYSA-N
XLogP16.42
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.96
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(9,9-Dimethylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-[3-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140948063
2-[5-(9,9-Dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 140948076
2-[5-(9,9-Dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 140948112
5-(9,9-Dimethyl-8-phenylfluoren-1-yl)-2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140948130
4-Bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 145283669
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
4-Bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)-5-phenylphenyl]phenyl]-6-(3,5-diphenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 145283721
3-Bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 145283764
6-[3-[2,3,4,5-Tetraphenyl-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 145755386
2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 155623194
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc2nc3n(-c4ccccc4)c4ccccc4n3c12.CC1(C)OB(c2ccc3c(c2)-c2ccccc2C3)OC1(C)C.c1ccc(-n2c3ccccc3n3c4c(-c5ccc6c(c5)-c5ccccc5C6)cccc4nc23)cc1.
What is the InChIKey of 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?
The InChIKey is FTYCZPYCYCPRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3.C19H21BO2.C19H12BrN3/c1-2-10-24(11-3-1)34-29-15-6-7-16-30(29)35-31-26(13-8-14-28(31)33-32(34)35)23-18-17-22-19-21-9-4-5-12-25(21)27(22)20-23;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;20-14-9-6-10-15-18(14)23-17-12-5-4-11-16(17)22(19(23)21-15)13-7-2-1-3-8-13/h1-18,20H,19H2;5-10,12H,11H2,1-4H3;1-12H.
What are the key properties of 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?
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 has a molecular weight of 1101.96 g/mol, XLogP of 16.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158141038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).