[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane

C61H48BN3 — CID 165148311

IUPAC[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane
SMILESc1ccc(B(c2ccccc2)c2cc(-c3ccccc3)ncc2-c2ccccc2-c2cc(CCc3ccc(-c4ccccc4)nc3)cc(CCc3ccc(-c4ccccc4)nc3)c2)cc1
InChIInChI=1S/C61H48BN3/c1-6-18-49(19-7-1)59-36-34-45(42-63-59)30-32-47-38-48(33-31-46-35-37-60(64-43-46)50-20-8-2-9-21-50)40-52(39-47)55-28-16-17-29-56(55)57-44-65-61(51-22-10-3-11-23-51)41-58(57)62(53-24-12-4-13-25-53)54-26-14-5-15-27-54/h1-29,34-44H,30-33H2
InChIKeyWPLWRMKTXSSHSY-UHFFFAOYSA-N
MW833.89 g/mol
LogP12.29
Rot. Bonds14

About [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane

[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane (PubChem CID 165148311) has the molecular formula C61H48BN3 and a molecular weight of 833.89 g/mol. Its IUPAC name is [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane.

Molecular Properties

Compound Name[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane
PubChem CID165148311
Molecular FormulaC61H48BN3
Molecular Weight833.89 g/mol
Exact Mass833.39
IUPAC Name[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane
SMILESc1ccc(B(c2ccccc2)c2cc(-c3ccccc3)ncc2-c2ccccc2-c2cc(CCc3ccc(-c4ccccc4)nc3)cc(CCc3ccc(-c4ccccc4)nc3)c2)cc1
InChIInChI=1S/C61H48BN3/c1-6-18-49(19-7-1)59-36-34-45(42-63-59)30-32-47-38-48(33-31-46-35-37-60(64-43-46)50-20-8-2-9-21-50)40-52(39-47)55-28-16-17-29-56(55)57-44-65-61(51-22-10-3-11-23-51)41-58(57)62(53-24-12-4-13-25-53)54-26-14-5-15-27-54/h1-29,34-44H,30-33H2
InChIKeyWPLWRMKTXSSHSY-UHFFFAOYSA-N
XLogP12.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.89
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2,4-diphenylpyridine
CID 165148497
3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]phenol
CID 165148910
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-(4-phenylphenyl)cyclohexyl]pyridine
CID 165149245
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-1H-pyridin-4-one
CID 165149434
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 177269899
2-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-9-phenylcarbazole
CID 165149263
4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 164805132
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
CID 165148568
6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid
CID 165148248
2-[4-[2-[3,5-bis[2-[4-(6-phenyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-(4-phenylphenyl)pyridine
CID 165148975
iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 164776191
2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]-5-methylpyridine
CID 166565370

Frequently Asked Questions

What is the IUPAC name of [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane?
The IUPAC name of [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane (CID 165148311) is [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane.
What is the SMILES notation for [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane?
The canonical SMILES for [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane is c1ccc(B(c2ccccc2)c2cc(-c3ccccc3)ncc2-c2ccccc2-c2cc(CCc3ccc(-c4ccccc4)nc3)cc(CCc3ccc(-c4ccccc4)nc3)c2)cc1.
What is the InChIKey of [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane?
The InChIKey is WPLWRMKTXSSHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48BN3/c1-6-18-49(19-7-1)59-36-34-45(42-63-59)30-32-47-38-48(33-31-46-35-37-60(64-43-46)50-20-8-2-9-21-50)40-52(39-47)55-28-16-17-29-56(55)57-44-65-61(51-22-10-3-11-23-51)41-58(57)62(53-24-12-4-13-25-53)54-26-14-5-15-27-54/h1-29,34-44H,30-33H2.
What are the key properties of [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane?
[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane has a molecular weight of 833.89 g/mol, XLogP of 12.29, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane is sourced from PubChem (CID 165148311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).