2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C115H86BBr3ClN9O3 — CID 161422630

IUPAC2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.Brc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC1(C)OB(c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)OC1(C)C.Clc1nc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3ccccc3c3ccccc23)n1.O=C(Cc1ccccc1Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C32H19ClN2.C25H25BN2O2.C20H16BrNO.2C19H13BrN2/c33-32-34-30(28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28)19-31(35-32)29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29;1-24(2)25(3,4)30-26(29-24)19-14-16-20(17-15-19)28-22-13-9-8-12-21(22)27-23(28)18-10-6-5-7-11-18;21-17-10-12-18(13-11-17)22-19-9-5-4-8-16(19)14-20(23)15-6-2-1-3-7-15;2*20-15-10-12-16(13-11-15)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h1-19H;5-17H,1-4H3;1-13,22H,14H2;2*1-13H
InChIKeyVWYAWUFHKYDSHG-UHFFFAOYSA-N
MW1927.99 g/mol
LogP30.60
Rot. Bonds14

About 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 161422630) has the molecular formula C115H86BBr3ClN9O3 and a molecular weight of 1927.99 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID161422630
Molecular FormulaC115H86BBr3ClN9O3
Molecular Weight1927.99 g/mol
Exact Mass1923.42
IUPAC Name2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.Brc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC1(C)OB(c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)OC1(C)C.Clc1nc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3ccccc3c3ccccc23)n1.O=C(Cc1ccccc1Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C32H19ClN2.C25H25BN2O2.C20H16BrNO.2C19H13BrN2/c33-32-34-30(28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28)19-31(35-32)29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29;1-24(2)25(3,4)30-26(29-24)19-14-16-20(17-15-19)28-22-13-9-8-12-21(22)27-23(28)18-10-6-5-7-11-18;21-17-10-12-18(13-11-17)22-19-9-5-4-8-16(19)14-20(23)15-6-2-1-3-7-15;2*20-15-10-12-16(13-11-15)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h1-19H;5-17H,1-4H3;1-13,22H,14H2;2*1-13H
InChIKeyVWYAWUFHKYDSHG-UHFFFAOYSA-N
XLogP30.60
TPSA126.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001927.99
LogP ≤ 530.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole with MolForge

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Related Compounds

4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 159324856
3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 161262634
benzene-1,3,5-tricarbonyl chloride;1-N,3-N-bis[2-(4-bromoanilino)phenyl]-5-[2-[2-(4-bromoanilino)phenyl]acetyl]benzene-1,3-dicarboxamide;2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole;2-N-(4-bromophenyl)benzene-1,2-diamine
CID 158426553
1-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-2-naphthalen-2-ylbenzimidazole;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]-2-naphthalen-2-ylbenzimidazole;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-naphthalen-2-ylbenzimidazole
CID 159325924
1-bromo-4-phenylbenzene;10-(4-phenylphenyl)-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 160887146
N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162142989
2,4-dimethyl-6-phenyl-1,3,5-triazine;methane;2-[4-[4-phenyl-6-[4-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole;1-pyridin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 161484378
2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole
CID 167156845
2-phenanthren-9-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140796996
2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 142719530
5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 162014613
1-bromo-4-phenylbenzene;4-(4-phenylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(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(7),3,5,8,10,12,15,17,19-decaene
CID 158080517

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 161422630) is 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.Brc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC1(C)OB(c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)OC1(C)C.Clc1nc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3ccccc3c3ccccc23)n1.O=C(Cc1ccccc1Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is VWYAWUFHKYDSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19ClN2.C25H25BN2O2.C20H16BrNO.2C19H13BrN2/c33-32-34-30(28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28)19-31(35-32)29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29;1-24(2)25(3,4)30-26(29-24)19-14-16-20(17-15-19)28-22-13-9-8-12-21(22)27-23(28)18-10-6-5-7-11-18;21-17-10-12-18(13-11-17)22-19-9-5-4-8-16(19)14-20(23)15-6-2-1-3-7-15;2*20-15-10-12-16(13-11-15)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h1-19H;5-17H,1-4H3;1-13,22H,14H2;2*1-13H.
What are the key properties of 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1927.99 g/mol, XLogP of 30.60, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 161422630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).