(3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine

C112H71BN2O2 — CID 159373816

IUPAC(3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine
SMILESOB(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4)c4ccc1c2c43.c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccc(-c6ccc(-c7cc(-c8ccccc8)c8ccc9c(-c%10ccccc%10)cc(-c%10ccccc%10)c%10ccc7c8c9%10)cn6)nc5)cc(-c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C78H48N2.C34H23BO2/c1-7-19-49(20-8-1)65-43-67(51-23-11-3-12-24-51)59-37-39-63-71(45-69(53-27-15-5-16-28-53)61-35-33-57(65)75(59)77(61)63)55-31-41-73(79-47-55)74-42-32-56(48-80-74)72-46-70(54-29-17-6-18-30-54)62-36-34-58-66(50-21-9-2-10-22-50)44-68(52-25-13-4-14-26-52)60-38-40-64(72)78(62)76(58)60;36-35(37)32-21-31(24-14-8-3-9-15-24)27-17-16-25-29(22-10-4-1-5-11-22)20-30(23-12-6-2-7-13-23)26-18-19-28(32)34(27)33(25)26/h1-48H;1-21,36-37H
InChIKeyLKBHCIAMUCYPSY-UHFFFAOYSA-N
MW1487.62 g/mol
LogP28.54
Rot. Bonds13

About (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine

(3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine (PubChem CID 159373816) has the molecular formula C112H71BN2O2 and a molecular weight of 1487.62 g/mol. Its IUPAC name is (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name(3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine
PubChem CID159373816
Molecular FormulaC112H71BN2O2
Molecular Weight1487.62 g/mol
Exact Mass1486.56
IUPAC Name(3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine
SMILESOB(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4)c4ccc1c2c43.c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccc(-c6ccc(-c7cc(-c8ccccc8)c8ccc9c(-c%10ccccc%10)cc(-c%10ccccc%10)c%10ccc7c8c9%10)cn6)nc5)cc(-c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C78H48N2.C34H23BO2/c1-7-19-49(20-8-1)65-43-67(51-23-11-3-12-24-51)59-37-39-63-71(45-69(53-27-15-5-16-28-53)61-35-33-57(65)75(59)77(61)63)55-31-41-73(79-47-55)74-42-32-56(48-80-74)72-46-70(54-29-17-6-18-30-54)62-36-34-58-66(50-21-9-2-10-22-50)44-68(52-25-13-4-14-26-52)60-38-40-64(72)78(62)76(58)60;36-35(37)32-21-31(24-14-8-3-9-15-24)27-17-16-25-29(22-10-4-1-5-11-22)20-30(23-12-6-2-7-13-23)26-18-19-28(32)34(27)33(25)26/h1-48H;1-21,36-37H
InChIKeyLKBHCIAMUCYPSY-UHFFFAOYSA-N
XLogP28.54
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001487.62
LogP ≤ 528.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine?
The IUPAC name of (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine (CID 159373816) is (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine?
The canonical SMILES for (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine is OB(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4)c4ccc1c2c43.c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccc(-c6ccc(-c7cc(-c8ccccc8)c8ccc9c(-c%10ccccc%10)cc(-c%10ccccc%10)c%10ccc7c8c9%10)cn6)nc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.
What is the InChIKey of (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine?
The InChIKey is LKBHCIAMUCYPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N2.C34H23BO2/c1-7-19-49(20-8-1)65-43-67(51-23-11-3-12-24-51)59-37-39-63-71(45-69(53-27-15-5-16-28-53)61-35-33-57(65)75(59)77(61)63)55-31-41-73(79-47-55)74-42-32-56(48-80-74)72-46-70(54-29-17-6-18-30-54)62-36-34-58-66(50-21-9-2-10-22-50)44-68(52-25-13-4-14-26-52)60-38-40-64(72)78(62)76(58)60;36-35(37)32-21-31(24-14-8-3-9-15-24)27-17-16-25-29(22-10-4-1-5-11-22)20-30(23-12-6-2-7-13-23)26-18-19-28(32)34(27)33(25)26/h1-48H;1-21,36-37H.
What are the key properties of (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine?
(3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine has a molecular weight of 1487.62 g/mol, XLogP of 28.54, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,8-triphenylpyren-1-yl)boronic acid;5-(3,6,8-triphenylpyren-1-yl)-2-[5-(3,6,8-triphenylpyren-1-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 159373816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).