1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide

C46H41BN4O2 — CID 166029340

IUPAC1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide
SMILESCc1cc(C)c(B2c3ccccc3Oc3c2n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3C)c(C)c1
InChIInChI=1S/C46H41BN4O2/c1-29-23-30(2)43(31(3)24-29)47-38-16-9-11-18-41(38)53-45-44(47)50(28-49(45)7)33-13-12-14-34(26-33)52-35-19-20-37-36-15-8-10-17-39(36)51(40(37)27-35)42-25-32(21-22-48-42)46(4,5)6/h8-27H,1-7H3
InChIKeyPOPDAVQDLDRRNS-UHFFFAOYSA-N
MW692.67 g/mol
LogP8.23
Rot. Bonds5

About 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide

1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide (PubChem CID 166029340) has the molecular formula C46H41BN4O2 and a molecular weight of 692.67 g/mol. Its IUPAC name is 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide.

Molecular Properties

Compound Name1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide
PubChem CID166029340
Molecular FormulaC46H41BN4O2
Molecular Weight692.67 g/mol
Exact Mass692.33
IUPAC Name1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide
SMILESCc1cc(C)c(B2c3ccccc3Oc3c2n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3C)c(C)c1
InChIInChI=1S/C46H41BN4O2/c1-29-23-30(2)43(31(3)24-29)47-38-16-9-11-18-41(38)53-45-44(47)50(28-49(45)7)33-13-12-14-34(26-33)52-35-19-20-37-36-15-8-10-17-39(36)51(40(37)27-35)42-25-32(21-22-48-42)46(4,5)6/h8-27H,1-7H3
InChIKeyPOPDAVQDLDRRNS-UHFFFAOYSA-N
XLogP8.23
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide 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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[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)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176797777
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
CID 166029298
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-phenoxy-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166052961
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,17-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)carbazole
CID 166562729
2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176775981
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088
9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole
CID 154594843
14-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 164729215
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
4-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-8-(2,6-dimethylphenyl)-14-methyl-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
CID 155616618
3-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 166497045

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide?
The IUPAC name of 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide (CID 166029340) is 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide.
What is the SMILES notation for 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide?
The canonical SMILES for 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide is Cc1cc(C)c(B2c3ccccc3Oc3c2n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3C)c(C)c1.
What is the InChIKey of 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide?
The InChIKey is POPDAVQDLDRRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41BN4O2/c1-29-23-30(2)43(31(3)24-29)47-38-16-9-11-18-41(38)53-45-44(47)50(28-49(45)7)33-13-12-14-34(26-33)52-35-19-20-37-36-15-8-10-17-39(36)51(40(37)27-35)42-25-32(21-22-48-42)46(4,5)6/h8-27H,1-7H3.
What are the key properties of 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide?
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide has a molecular weight of 692.67 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-9-(2,4,6-trimethylphenyl)-2H-[1,4]benzoxaborinino[2,3-d]imidazol-3-ium-2-ide is sourced from PubChem (CID 166029340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).