6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine

C46H40BN5O — CID 166028815

IUPAC6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine
SMILESCB1c2c(nc(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)n2-c2ccccc2-c2ccccc2)C=CN1C
InChIInChI=1S/C46H40BN5O/c1-46(2,3)33-24-26-48-43(29-33)51-41-21-12-10-19-37(41)38-23-22-35(30-42(38)51)53-34-17-13-16-32(28-34)45-49-39-25-27-50(5)47(4)44(39)52(45)40-20-11-9-18-36(40)31-14-7-6-8-15-31/h6-30H,1-5H3
InChIKeyYNSBKRDNIVXHCS-UHFFFAOYSA-N
MW689.67 g/mol
LogP10.53
Rot. Bonds6

About 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine

6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine (PubChem CID 166028815) has the molecular formula C46H40BN5O and a molecular weight of 689.67 g/mol. Its IUPAC name is 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine.

Molecular Properties

Compound Name6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine
PubChem CID166028815
Molecular FormulaC46H40BN5O
Molecular Weight689.67 g/mol
Exact Mass689.33
IUPAC Name6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine
SMILESCB1c2c(nc(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)n2-c2ccccc2-c2ccccc2)C=CN1C
InChIInChI=1S/C46H40BN5O/c1-46(2,3)33-24-26-48-43(29-33)51-41-21-12-10-19-37(41)38-23-22-35(30-42(38)51)53-34-17-13-16-32(28-34)45-49-39-25-27-50(5)47(4)44(39)52(45)40-20-11-9-18-36(40)31-14-7-6-8-15-31/h6-30H,1-5H3
InChIKeyYNSBKRDNIVXHCS-UHFFFAOYSA-N
XLogP10.53
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.67
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-[2,6-bis(2-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-phenylindolo[2,3-b]carbazole
CID 170677073
2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole
CID 170904074
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4-diphenylphenyl)-2H-imidazol-1-yl]phenoxy]carbazole
CID 155651780
9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490664
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490598
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-1,2,4-triazol-4-yl)phenoxy]carbazole
CID 170654633
7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methylbenzo[d][1,3]benzodiazepin-5-ium
CID 170930544
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole
CID 172531195
2-[3-[3-(4-tert-butyl-2-phenylphenyl)-2,3-dihydroindazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 167415537
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diphenylphenyl)-5-[3-[2-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 172530270
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-phenylcarbazole
CID 155652581

Frequently Asked Questions

What is the IUPAC name of 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine?
The IUPAC name of 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine (CID 166028815) is 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine.
What is the SMILES notation for 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine?
The canonical SMILES for 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine is CB1c2c(nc(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)n2-c2ccccc2-c2ccccc2)C=CN1C.
What is the InChIKey of 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine?
The InChIKey is YNSBKRDNIVXHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40BN5O/c1-46(2,3)33-24-26-48-43(29-33)51-41-21-12-10-19-37(41)38-23-22-35(30-42(38)51)53-34-17-13-16-32(28-34)45-49-39-25-27-50(5)47(4)44(39)52(45)40-20-11-9-18-36(40)31-14-7-6-8-15-31/h6-30H,1-5H3.
What are the key properties of 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine?
6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine has a molecular weight of 689.67 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-dimethyl-7-(2-phenylphenyl)imidazo[4,5-c]azaborinine is sourced from PubChem (CID 166028815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).