1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine

C65H53BN6O — CID 162704397

IUPAC1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine
SMILESC1=CB2C(C3(c4ccnc(-n5c6ccccc6c6ccc(Oc7cccc(N8CN(c9c(-c%10ccccc%10)cccc9-c9ccccc9)c9cccnc98)c7)cc65)c4)C4CC5CC(C4)CC3C5)=CC=CN2C=C1
InChIInChI=1S/C65H53BN6O/c1-3-15-46(16-4-1)54-22-12-23-55(47-17-5-2-6-18-47)63(54)71-43-70(64-59(71)25-13-31-68-64)51-19-11-20-52(41-51)73-53-27-28-57-56-21-7-8-24-58(56)72(60(57)42-53)62-40-48(29-32-67-62)65(49-36-44-35-45(38-49)39-50(65)37-44)61-26-14-34-69-33-10-9-30-66(61)69/h1-34,40-42,44-45,49-50H,35-39,43H2
InChIKeyVCMFSXJFLKEIHI-UHFFFAOYSA-N
MW944.99 g/mol
LogP15.55
Rot. Bonds9

About 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine

1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine (PubChem CID 162704397) has the molecular formula C65H53BN6O and a molecular weight of 944.99 g/mol. Its IUPAC name is 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine.

Molecular Properties

Compound Name1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine
PubChem CID162704397
Molecular FormulaC65H53BN6O
Molecular Weight944.99 g/mol
Exact Mass944.44
IUPAC Name1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine
SMILESC1=CB2C(C3(c4ccnc(-n5c6ccccc6c6ccc(Oc7cccc(N8CN(c9c(-c%10ccccc%10)cccc9-c9ccccc9)c9cccnc98)c7)cc65)c4)C4CC5CC(C4)CC3C5)=CC=CN2C=C1
InChIInChI=1S/C65H53BN6O/c1-3-15-46(16-4-1)54-22-12-23-55(47-17-5-2-6-18-47)63(54)71-43-70(64-59(71)25-13-31-68-64)51-19-11-20-52(41-51)73-53-27-28-57-56-21-7-8-24-58(56)72(60(57)42-53)62-40-48(29-32-67-62)65(49-36-44-35-45(38-49)39-50(65)37-44)61-26-14-34-69-33-10-9-30-66(61)69/h1-34,40-42,44-45,49-50H,35-39,43H2
InChIKeyVCMFSXJFLKEIHI-UHFFFAOYSA-N
XLogP15.55
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.99
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine with MolForge

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Related Compounds

2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]-9-[4-(2,2,6,6-tetramethyl-1-phenylcyclohexyl)-2-pyridinyl]carbazole
CID 162704571
4-[2-[2-[2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a][1,2]benzazaborinine
CID 162704517
2-[3-[1-[4-tert-butyl-2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176783069
9-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-2-pyridinyl]carbazole
CID 166007105
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2,2,6,6-tetramethyl-1-phenylcyclohexyl)-2-pyridinyl]carbazole
CID 162704513
2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
CID 162696304
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(2,6-dimethyl-4-phenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176783142
2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162704363
2-N-(2,6-diphenylphenyl)-1-N-[3-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
CID 162704482
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176782573
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-carbazol-9-yl-9-[4-(9-phenylfluoren-9-yl)-2-pyridinyl]carbazole
CID 172545856
9-pyridin-2-yl-2-[3-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 140958316

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine?
The IUPAC name of 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine (CID 162704397) is 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine.
What is the SMILES notation for 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine?
The canonical SMILES for 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine is C1=CB2C(C3(c4ccnc(-n5c6ccccc6c6ccc(Oc7cccc(N8CN(c9c(-c%10ccccc%10)cccc9-c9ccccc9)c9cccnc98)c7)cc65)c4)C4CC5CC(C4)CC3C5)=CC=CN2C=C1.
What is the InChIKey of 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine?
The InChIKey is VCMFSXJFLKEIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H53BN6O/c1-3-15-46(16-4-1)54-22-12-23-55(47-17-5-2-6-18-47)63(54)71-43-70(64-59(71)25-13-31-68-64)51-19-11-20-52(41-51)73-53-27-28-57-56-21-7-8-24-58(56)72(60(57)42-53)62-40-48(29-32-67-62)65(49-36-44-35-45(38-49)39-50(65)37-44)61-26-14-34-69-33-10-9-30-66(61)69/h1-34,40-42,44-45,49-50H,35-39,43H2.
What are the key properties of 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine?
1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine has a molecular weight of 944.99 g/mol, XLogP of 15.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[3-[1-(2,6-diphenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]azaborinino[1,2-a]azaborinine is sourced from PubChem (CID 162704397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).