1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole

C50H34BN3O2 — CID 159123733

IUPAC1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole
SMILESCc1cccc(C)c1-n1c(-c2ccc3c(c2)B2c4cc(-c5cc(-c6ccccc6-c6ccccc6)ccn5)ccc4Oc4cccc(c42)O3)nc2ccccc21
InChIInChI=1S/C50H34BN3O2/c1-31-12-10-13-32(2)49(31)54-43-19-9-8-18-41(43)53-50(54)36-23-25-45-40(29-36)51-39-28-35(22-24-44(39)55-46-20-11-21-47(56-45)48(46)51)42-30-34(26-27-52-42)38-17-7-6-16-37(38)33-14-4-3-5-15-33/h3-30H,1-2H3
InChIKeyQHNKUFRGLKIZPJ-UHFFFAOYSA-N
MW719.65 g/mol
LogP10.43
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole

1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole (PubChem CID 159123733) has the molecular formula C50H34BN3O2 and a molecular weight of 719.65 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole
PubChem CID159123733
Molecular FormulaC50H34BN3O2
Molecular Weight719.65 g/mol
Exact Mass719.27
IUPAC Name1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole
SMILESCc1cccc(C)c1-n1c(-c2ccc3c(c2)B2c4cc(-c5cc(-c6ccccc6-c6ccccc6)ccn5)ccc4Oc4cccc(c42)O3)nc2ccccc21
InChIInChI=1S/C50H34BN3O2/c1-31-12-10-13-32(2)49(31)54-43-19-9-8-18-41(43)53-50(54)36-23-25-45-40(29-36)51-39-28-35(22-24-44(39)55-46-20-11-21-47(56-45)48(46)51)42-30-34(26-27-52-42)38-17-7-6-16-37(38)33-14-4-3-5-15-33/h3-30H,1-2H3
InChIKeyQHNKUFRGLKIZPJ-UHFFFAOYSA-N
XLogP10.43
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.65
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole with MolForge

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Related Compounds

1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-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-4-yl]isoquinoline
CID 159472866
4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 158105180
3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 157233736
3-[18-[4-(3,5-dimethylphenyl)-2-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-4-yl]isoquinoline
CID 156629927
2-(18-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(20),16,18-nonaen-4-yl)pyridine
CID 144879316
4-propan-2-yl-2-[18-(4-propan-2-yl-2-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-4-yl]pyridine
CID 156629705
2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 177263814
5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 159067547
2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole
CID 118145553
5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine
CID 147840490
8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 158476503
18-(2-methylphenyl)-4,10-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-nonaene
CID 123219601

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole (CID 159123733) is 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole is Cc1cccc(C)c1-n1c(-c2ccc3c(c2)B2c4cc(-c5cc(-c6ccccc6-c6ccccc6)ccn5)ccc4Oc4cccc(c42)O3)nc2ccccc21.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole?
The InChIKey is QHNKUFRGLKIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34BN3O2/c1-31-12-10-13-32(2)49(31)54-43-19-9-8-18-41(43)53-50(54)36-23-25-45-40(29-36)51-39-28-35(22-24-44(39)55-46-20-11-21-47(56-45)48(46)51)42-30-34(26-27-52-42)38-17-7-6-16-37(38)33-14-4-3-5-15-33/h3-30H,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole?
1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole has a molecular weight of 719.65 g/mol, XLogP of 10.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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-4-yl]benzimidazole is sourced from PubChem (CID 159123733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).