2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole

C25H29BN2O2 — CID 163981430

IUPAC2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole
SMILESCC1(C)OB(C2C=CC(N3C(c4ccccc4)=NC4C=CC=CC43)=CC2)OC1(C)C
InChIInChI=1S/C25H29BN2O2/c1-24(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/h5-14,16-17,19,21-22H,15H2,1-4H3
InChIKeySYSSUSTUDKBCEQ-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.92
Rot. Bonds3

About 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole

2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole (PubChem CID 163981430) has the molecular formula C25H29BN2O2 and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole
PubChem CID163981430
Molecular FormulaC25H29BN2O2
Molecular Weight400.33 g/mol
Exact Mass400.23
IUPAC Name2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole
SMILESCC1(C)OB(C2C=CC(N3C(c4ccccc4)=NC4C=CC=CC43)=CC2)OC1(C)C
InChIInChI=1S/C25H29BN2O2/c1-24(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/h5-14,16-17,19,21-22H,15H2,1-4H3
InChIKeySYSSUSTUDKBCEQ-UHFFFAOYSA-N
XLogP4.92
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexa-1,3-dien-1-yl-2-(3-methylphenyl)-3a,7a-dihydrobenzimidazole
CID 71090933
4-Tert-butyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimido[2,1-a]isoquinolin-2-one
CID 140838666
9-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,10,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,8,11,14,16-octaene
CID 144105122
6-Cyclohexa-1,5-dien-1-yl-4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
CID 144441261
4,6-Dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
CID 144734432
3-Ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole
CID 156757144
(13R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,9,11,16,18-octaene
CID 173690016
12,12,14,14-Tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaene
CID 173815798
4-ethenyl-1-phenyl-5-[(Z)-prop-1-enyl]-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydroimidazole
CID 173990954

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole?
The IUPAC name of 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole (CID 163981430) is 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole is CC1(C)OB(C2C=CC(N3C(c4ccccc4)=NC4C=CC=CC43)=CC2)OC1(C)C.
What is the InChIKey of 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole?
The InChIKey is SYSSUSTUDKBCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN2O2/c1-24(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/h5-14,16-17,19,21-22H,15H2,1-4H3.
What are the key properties of 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole?
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole has a molecular weight of 400.33 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 163981430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).