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

C38H35BN4 — CID 87908800

IUPAC[3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cc(-c3cc4cccnc4[nH]3)cc(-c3cc4cccnc4[nH]3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H35BN4/c1-22-13-24(3)35(25(4)14-22)39(36-26(5)15-23(2)16-27(36)6)32-18-30(33-20-28-9-7-11-40-37(28)42-33)17-31(19-32)34-21-29-10-8-12-41-38(29)43-34/h7-21H,1-6H3,(H,40,42)(H,41,43)
InChIKeyZGUARVDWAZEWIV-UHFFFAOYSA-N
MW558.54 g/mol
LogP7.14
Rot. Bonds5

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

[3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 87908800) has the molecular formula C38H35BN4 and a molecular weight of 558.54 g/mol. Its IUPAC name is [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID87908800
Molecular FormulaC38H35BN4
Molecular Weight558.54 g/mol
Exact Mass558.30
IUPAC Name[3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cc(-c3cc4cccnc4[nH]3)cc(-c3cc4cccnc4[nH]3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H35BN4/c1-22-13-24(3)35(25(4)14-22)39(36-26(5)15-23(2)16-27(36)6)32-18-30(33-20-28-9-7-11-40-37(28)42-33)17-31(19-32)34-21-29-10-8-12-41-38(29)43-34/h7-21H,1-6H3,(H,40,42)(H,41,43)
InChIKeyZGUARVDWAZEWIV-UHFFFAOYSA-N
XLogP7.14
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 87908800) is [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cc(-c3cc4cccnc4[nH]3)cc(-c3cc4cccnc4[nH]3)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is ZGUARVDWAZEWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BN4/c1-22-13-24(3)35(25(4)14-22)39(36-26(5)15-23(2)16-27(36)6)32-18-30(33-20-28-9-7-11-40-37(28)42-33)17-31(19-32)34-21-29-10-8-12-41-38(29)43-34/h7-21H,1-6H3,(H,40,42)(H,41,43).
What are the key properties of [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
[3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 558.54 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 87908800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).