N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine

C48H36BN9 — CID 71420299

IUPACN-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine
SMILESc1ccc(N(c2ccc(B(c3ccc(N(c4ccccn4)c4ccccn4)cc3)c3ccc(N(c4ccccn4)c4ccccn4)cc3)cc2)c2ccccn2)nc1
InChIInChI=1S/C48H36BN9/c1-7-31-50-43(13-1)56(44-14-2-8-32-51-44)40-25-19-37(20-26-40)49(38-21-27-41(28-22-38)57(45-15-3-9-33-52-45)46-16-4-10-34-53-46)39-23-29-42(30-24-39)58(47-17-5-11-35-54-47)48-18-6-12-36-55-48/h1-36H
InChIKeyCBQVOMOYBBZRER-UHFFFAOYSA-N
MW749.69 g/mol
LogP8.98
Rot. Bonds12

About N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine

N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine (PubChem CID 71420299) has the molecular formula C48H36BN9 and a molecular weight of 749.69 g/mol. Its IUPAC name is N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine
PubChem CID71420299
Molecular FormulaC48H36BN9
Molecular Weight749.69 g/mol
Exact Mass749.32
IUPAC NameN-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine
SMILESc1ccc(N(c2ccc(B(c3ccc(N(c4ccccn4)c4ccccn4)cc3)c3ccc(N(c4ccccn4)c4ccccn4)cc3)cc2)c2ccccn2)nc1
InChIInChI=1S/C48H36BN9/c1-7-31-50-43(13-1)56(44-14-2-8-32-51-44)40-25-19-37(20-26-40)49(38-21-27-41(28-22-38)57(45-15-3-9-33-52-45)46-16-4-10-34-53-46)39-23-29-42(30-24-39)58(47-17-5-11-35-54-47)48-18-6-12-36-55-48/h1-36H
InChIKeyCBQVOMOYBBZRER-UHFFFAOYSA-N
XLogP8.98
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.69
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine?
The IUPAC name of N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine (CID 71420299) is N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine.
What is the SMILES notation for N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine?
The canonical SMILES for N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine is c1ccc(N(c2ccc(B(c3ccc(N(c4ccccn4)c4ccccn4)cc3)c3ccc(N(c4ccccn4)c4ccccn4)cc3)cc2)c2ccccn2)nc1.
What is the InChIKey of N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine?
The InChIKey is CBQVOMOYBBZRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36BN9/c1-7-31-50-43(13-1)56(44-14-2-8-32-51-44)40-25-19-37(20-26-40)49(38-21-27-41(28-22-38)57(45-15-3-9-33-52-45)46-16-4-10-34-53-46)39-23-29-42(30-24-39)58(47-17-5-11-35-54-47)48-18-6-12-36-55-48/h1-36H.
What are the key properties of N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine?
N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 749.69 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bis[4-(dipyridin-2-ylamino)phenyl]boranylphenyl]-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 71420299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).