5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine

C120H116BBrN2O2 — CID 157309483

IUPAC5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine
SMILESBrc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)nc1.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)nc3)cc21.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(B(O)O)cc21
InChIInChI=1S/C60H57N.C35H24BrN.C25H35BO2/c1-3-5-7-23-39-60(40-24-8-6-4-2)54-34-22-21-33-50(54)51-37-35-48(41-55(51)60)49-36-38-56(61-43-49)53-42-52(44-25-13-9-14-26-44)57(45-27-15-10-16-28-45)59(47-31-19-12-20-32-47)58(53)46-29-17-11-18-30-46;36-29-21-22-32(37-24-29)31-23-30(25-13-5-1-6-14-25)33(26-15-7-2-8-16-26)35(28-19-11-4-12-20-28)34(31)27-17-9-3-10-18-27;1-3-5-7-11-17-25(18-12-8-6-4-2)23-14-10-9-13-21(23)22-16-15-20(26(27)28)19-24(22)25/h9-22,25-38,41-43H,3-8,23-24,39-40H2,1-2H3;1-24H;9-10,13-16,19,27-28H,3-8,11-12,17-18H2,1-2H3
InChIKeyBCWHLCBMHPELPC-UHFFFAOYSA-N
MW1708.98 g/mol
LogP33.04
Rot. Bonds32

About 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine

5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine (PubChem CID 157309483) has the molecular formula C120H116BBrN2O2 and a molecular weight of 1708.98 g/mol. Its IUPAC name is 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine.

Molecular Properties

Compound Name5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine
PubChem CID157309483
Molecular FormulaC120H116BBrN2O2
Molecular Weight1708.98 g/mol
Exact Mass1706.83
IUPAC Name5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine
SMILESBrc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)nc1.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)nc3)cc21.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(B(O)O)cc21
InChIInChI=1S/C60H57N.C35H24BrN.C25H35BO2/c1-3-5-7-23-39-60(40-24-8-6-4-2)54-34-22-21-33-50(54)51-37-35-48(41-55(51)60)49-36-38-56(61-43-49)53-42-52(44-25-13-9-14-26-44)57(45-27-15-10-16-28-45)59(47-31-19-12-20-32-47)58(53)46-29-17-11-18-30-46;36-29-21-22-32(37-24-29)31-23-30(25-13-5-1-6-14-25)33(26-15-7-2-8-16-26)35(28-19-11-4-12-20-28)34(31)27-17-9-3-10-18-27;1-3-5-7-11-17-25(18-12-8-6-4-2)23-14-10-9-13-21(23)22-16-15-20(26(27)28)19-24(22)25/h9-22,25-38,41-43H,3-8,23-24,39-40H2,1-2H3;1-24H;9-10,13-16,19,27-28H,3-8,11-12,17-18H2,1-2H3
InChIKeyBCWHLCBMHPELPC-UHFFFAOYSA-N
XLogP33.04
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001708.98
LogP ≤ 533.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine?
The IUPAC name of 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine (CID 157309483) is 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine.
What is the SMILES notation for 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine?
The canonical SMILES for 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine is Brc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)nc1.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)nc3)cc21.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(B(O)O)cc21.
What is the InChIKey of 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine?
The InChIKey is BCWHLCBMHPELPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57N.C35H24BrN.C25H35BO2/c1-3-5-7-23-39-60(40-24-8-6-4-2)54-34-22-21-33-50(54)51-37-35-48(41-55(51)60)49-36-38-56(61-43-49)53-42-52(44-25-13-9-14-26-44)57(45-27-15-10-16-28-45)59(47-31-19-12-20-32-47)58(53)46-29-17-11-18-30-46;36-29-21-22-32(37-24-29)31-23-30(25-13-5-1-6-14-25)33(26-15-7-2-8-16-26)35(28-19-11-4-12-20-28)34(31)27-17-9-3-10-18-27;1-3-5-7-11-17-25(18-12-8-6-4-2)23-14-10-9-13-21(23)22-16-15-20(26(27)28)19-24(22)25/h9-22,25-38,41-43H,3-8,23-24,39-40H2,1-2H3;1-24H;9-10,13-16,19,27-28H,3-8,11-12,17-18H2,1-2H3.
What are the key properties of 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine?
5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine has a molecular weight of 1708.98 g/mol, XLogP of 33.04, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3,4,5-tetraphenylphenyl)pyridine;(9,9-dihexylfluoren-2-yl)boronic acid;5-(9,9-dihexylfluoren-2-yl)-2-(2,3,4,5-tetraphenylphenyl)pyridine is sourced from PubChem (CID 157309483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).