1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole

C37H31BN2O2 — CID 140889189

IUPAC1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole
SMILESCC1(C)N=C(c2ccccc2)N(c2cccc(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c2)C1(C)C
InChIInChI=1S/C37H31BN2O2/c1-36(2)37(3,4)40(35(39-36)24-13-6-5-7-14-24)27-16-12-15-25(21-27)26-22-32-34-33(23-26)42-31-20-11-9-18-29(31)38(34)28-17-8-10-19-30(28)41-32/h5-23H,1-4H3
InChIKeyKTPFFKPIQAEZLL-UHFFFAOYSA-N
MW546.48 g/mol
LogP6.91
Rot. Bonds3

About 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole

1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole (PubChem CID 140889189) has the molecular formula C37H31BN2O2 and a molecular weight of 546.48 g/mol. Its IUPAC name is 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole.

Molecular Properties

Compound Name1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole
PubChem CID140889189
Molecular FormulaC37H31BN2O2
Molecular Weight546.48 g/mol
Exact Mass546.25
IUPAC Name1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole
SMILESCC1(C)N=C(c2ccccc2)N(c2cccc(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c2)C1(C)C
InChIInChI=1S/C37H31BN2O2/c1-36(2)37(3,4)40(35(39-36)24-13-6-5-7-14-24)27-16-12-15-25(21-27)26-22-32-34-33(23-26)42-31-20-11-9-18-29(31)38(34)28-17-8-10-19-30(28)41-32/h5-23H,1-4H3
InChIKeyKTPFFKPIQAEZLL-UHFFFAOYSA-N
XLogP6.91
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-6-yl]phenyl]imidazole
CID 140889187
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane
CID 170520535
2,4,4,5,5-pentamethyl-1-[3-[3-[3-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]imidazole
CID 135250554
2-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-1,3-thiazole
CID 140889232
3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]pyridine
CID 140889163
2-(3-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]pyrimidine
CID 135250598
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293300
11-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158344180
3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine
CID 144879490
9-[3-(4,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]carbazole
CID 144878708
2-[4-[2,3-diphenyl-4-[4-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,4,5,5-tetramethyl-1-phenylimidazole
CID 135250383

Frequently Asked Questions

What is the IUPAC name of 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole?
The IUPAC name of 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole (CID 140889189) is 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole.
What is the SMILES notation for 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole?
The canonical SMILES for 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole is CC1(C)N=C(c2ccccc2)N(c2cccc(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c2)C1(C)C.
What is the InChIKey of 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole?
The InChIKey is KTPFFKPIQAEZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BN2O2/c1-36(2)37(3,4)40(35(39-36)24-13-6-5-7-14-24)27-16-12-15-25(21-27)26-22-32-34-33(23-26)42-31-20-11-9-18-29(31)38(34)28-17-8-10-19-30(28)41-32/h5-23H,1-4H3.
What are the key properties of 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole?
1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole has a molecular weight of 546.48 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,4,5,5-tetramethyl-2-phenylimidazole is sourced from PubChem (CID 140889189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).