ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane

C73H72BN7O2 — CID 144646618

IUPACethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane
SMILESCC.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.CCC.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cn3)cc2)cc1
InChIInChI=1S/C43H33N5.C25H25BN2O2.C3H8.C2H6/c1-30-12-22-36(23-13-30)47(37-24-14-31(2)15-25-37)38-26-20-33(21-27-38)41-29-44-40(28-45-41)32-16-18-34(19-17-32)43-46-39-10-6-7-11-42(39)48(43)35-8-4-3-5-9-35;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-3-2;1-2/h3-29H,1-2H3;5-17H,1-4H3;3H2,1-2H3;1-2H3
InChIKeyIFJCXJSIPARGLV-UHFFFAOYSA-N
MW1090.24 g/mol
LogP18.34
Rot. Bonds10

About ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane

ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane (PubChem CID 144646618) has the molecular formula C73H72BN7O2 and a molecular weight of 1090.24 g/mol. Its IUPAC name is ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane.

Molecular Properties

Compound Nameethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane
PubChem CID144646618
Molecular FormulaC73H72BN7O2
Molecular Weight1090.24 g/mol
Exact Mass1089.58
IUPAC Nameethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane
SMILESCC.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.CCC.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cn3)cc2)cc1
InChIInChI=1S/C43H33N5.C25H25BN2O2.C3H8.C2H6/c1-30-12-22-36(23-13-30)47(37-24-14-31(2)15-25-37)38-26-20-33(21-27-38)41-29-44-40(28-45-41)32-16-18-34(19-17-32)43-46-39-10-6-7-11-42(39)48(43)35-8-4-3-5-9-35;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-3-2;1-2/h3-29H,1-2H3;5-17H,1-4H3;3H2,1-2H3;1-2H3
InChIKeyIFJCXJSIPARGLV-UHFFFAOYSA-N
XLogP18.34
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.24
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane with MolForge

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Related Compounds

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1-Methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide
CID 46184871
2-(4-Phenylphenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium;perchlorate
CID 16196160
2-(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)-1-methyl-1H-benzo[d]imidazole
CID 44406353
1-Benzyl-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole
CID 53300341
1-[2-(4-Fluorophenyl)ethyl]-2-[(2-pyrazin-2-ylbenzimidazol-1-yl)methyl]benzimidazole
CID 53300344
4,7-Bis[4-(4-methylpiperazin-1-yl)phenyl]pyrazino[1,2-a]benzimidazole
CID 76332387
5-Methyl-2-[2-(1-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-1-phenylbenzimidazole
CID 90644304
1-(Cyclopentylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
CID 90644542
1-Benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
CID 90644543
1-Benzyl-2-[1-(2-pyrazin-2-ylbenzimidazol-1-yl)ethyl]benzimidazole
CID 53383488
2-[1-[4-(2-Methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)benzimidazole
CID 70681751

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane?
The IUPAC name of ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane (CID 144646618) is ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane.
What is the SMILES notation for ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane?
The canonical SMILES for ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane is CC.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.CCC.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cn3)cc2)cc1.
What is the InChIKey of ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane?
The InChIKey is IFJCXJSIPARGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5.C25H25BN2O2.C3H8.C2H6/c1-30-12-22-36(23-13-30)47(37-24-14-31(2)15-25-37)38-26-20-33(21-27-38)41-29-44-40(28-45-41)32-16-18-34(19-17-32)43-46-39-10-6-7-11-42(39)48(43)35-8-4-3-5-9-35;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-3-2;1-2/h3-29H,1-2H3;5-17H,1-4H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane?
ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane has a molecular weight of 1090.24 g/mol, XLogP of 18.34, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-N-(4-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;propane is sourced from PubChem (CID 144646618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).