21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene

C36H24BN5 — CID 156665662

IUPAC21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
SMILESc1ccc(-c2nc3ncc(N4B5c6ccccc6-c6ccccc6N5c5ccccc54)cc3n2-c2ccccc2)cc1
InChIInChI=1S/C36H24BN5/c1-3-13-25(14-4-1)36-39-35-34(40(36)26-15-5-2-6-16-26)23-27(24-38-35)41-32-21-11-12-22-33(32)42-31-20-10-8-18-29(31)28-17-7-9-19-30(28)37(41)42/h1-24H
InChIKeyMBTSGGKRRQDSQN-UHFFFAOYSA-N
MW537.44 g/mol
LogP7.75
Rot. Bonds3

About 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene

21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene (PubChem CID 156665662) has the molecular formula C36H24BN5 and a molecular weight of 537.44 g/mol. Its IUPAC name is 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
PubChem CID156665662
Molecular FormulaC36H24BN5
Molecular Weight537.44 g/mol
Exact Mass537.21
IUPAC Name21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
SMILESc1ccc(-c2nc3ncc(N4B5c6ccccc6-c6ccccc6N5c5ccccc54)cc3n2-c2ccccc2)cc1
InChIInChI=1S/C36H24BN5/c1-3-13-25(14-4-1)36-39-35-34(40(36)26-15-5-2-6-16-26)23-27(24-38-35)41-32-21-11-12-22-33(32)42-31-20-10-8-18-29(31)28-17-7-9-19-30(28)37(41)42/h1-24H
InChIKeyMBTSGGKRRQDSQN-UHFFFAOYSA-N
XLogP7.75
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene with MolForge

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Related Compounds

1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene
CID 102458944
2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 142543618
[1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum
CID 177090330
2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole
CID 156665744
27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
CID 166589226
6-methyl-1-phenyl-2-(7-phenyldibenzofuran-4-yl)imidazo[4,5-b]pyridine
CID 164826959
3-[5-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine
CID 156665695
1,6-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164824958
5-methyl-1,2-diphenylbenzimidazole
CID 45104351
21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
CID 163476332
2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene
CID 155614072
[4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum
CID 177090217

Frequently Asked Questions

What is the IUPAC name of 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene?
The IUPAC name of 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene (CID 156665662) is 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene?
The canonical SMILES for 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene is c1ccc(-c2nc3ncc(N4B5c6ccccc6-c6ccccc6N5c5ccccc54)cc3n2-c2ccccc2)cc1.
What is the InChIKey of 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene?
The InChIKey is MBTSGGKRRQDSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BN5/c1-3-13-25(14-4-1)36-39-35-34(40(36)26-15-5-2-6-16-26)23-27(24-38-35)41-32-21-11-12-22-33(32)42-31-20-10-8-18-29(31)28-17-7-9-19-30(28)37(41)42/h1-24H.
What are the key properties of 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene?
21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene has a molecular weight of 537.44 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(1,2-diphenylimidazo[4,5-b]pyridin-6-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 156665662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).