[3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane

C38H35BN4 — CID 58601734

IUPAC[3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cc(-n3ccc4cccnc43)cc(-n3ccc4cccnc43)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H35BN4/c1-24-17-26(3)35(27(4)18-24)39(36-28(5)19-25(2)20-29(36)6)32-21-33(42-15-11-30-9-7-13-40-37(30)42)23-34(22-32)43-16-12-31-10-8-14-41-38(31)43/h7-23H,1-6H3
InChIKeyXMADFTFRAONKNK-UHFFFAOYSA-N
MW558.54 g/mol
LogP6.73
Rot. Bonds5

About [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane

[3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 58601734) has the molecular formula C38H35BN4 and a molecular weight of 558.54 g/mol. Its IUPAC name is [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID58601734
Molecular FormulaC38H35BN4
Molecular Weight558.54 g/mol
Exact Mass558.30
IUPAC Name[3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cc(-n3ccc4cccnc43)cc(-n3ccc4cccnc43)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H35BN4/c1-24-17-26(3)35(27(4)18-24)39(36-28(5)19-25(2)20-29(36)6)32-21-33(42-15-11-30-9-7-13-40-37(30)42)23-34(22-32)43-16-12-31-10-8-14-41-38(31)43/h7-23H,1-6H3
InChIKeyXMADFTFRAONKNK-UHFFFAOYSA-N
XLogP6.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CP-154526
CID 5311055
6-(4-(4-methylpiperazin-1-yl)benzyl)-7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 17968234
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646636
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646642
9-[[4-[4-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide
CID 57398746
7-(pyridin-2-yl)-N-m-tolyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11185701
N-(2-ethylphenyl)-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11209256
7-(pyridin-2-yl)-N-o-tolyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11392449
6-benzyl-7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444198
6-(4-((4-methylpiperazin-1-yl)methyl)benzyl)-7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444202
6-(1-Methyl-4-(m-tolyl)-1H-imidazol-5-yl)imidazo[1,2-a]pyridine
CID 122510766
7-(4-fluorophenyl)-6-(pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 11001230

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 58601734) is [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cc(-n3ccc4cccnc43)cc(-n3ccc4cccnc43)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is XMADFTFRAONKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BN4/c1-24-17-26(3)35(27(4)18-24)39(36-28(5)19-25(2)20-29(36)6)32-21-33(42-15-11-30-9-7-13-40-37(30)42)23-34(22-32)43-16-12-31-10-8-14-41-38(31)43/h7-23H,1-6H3.
What are the key properties of [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
[3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 558.54 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 58601734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).