2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

C112H91B3N2O6 — CID 157382120

IUPAC2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3ccc4cc(-c5cccc(-c6ccccc6)n5)cc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)nc2)OC1(C)C.CC1(C)OB(c2ccc3cc(-c4ccc5ccc6c(-c7ccc8ccccc8c7)ccc7ccc4c5c76)ccc3c2)OC1(C)C
InChIInChI=1S/C42H33BO2.C37H30BNO2.C33H28BNO2/c1-41(2)42(3,4)45-43(44-41)34-18-13-30-24-33(12-10-31(30)25-34)36-20-15-28-16-21-37-35(19-14-27-17-22-38(36)40(28)39(27)37)32-11-9-26-7-5-6-8-29(26)23-32;1-36(2)37(3,4)41-38(40-36)26-16-21-33(39-22-26)30-18-13-25-14-19-31-29(17-12-24-15-20-32(30)35(25)34(24)31)28-11-7-9-23-8-5-6-10-27(23)28;1-32(2)33(3,4)37-34(36-32)27-19-24-15-13-22-17-26(18-23-14-16-25(20-27)31(24)30(22)23)29-12-8-11-28(35-29)21-9-6-5-7-10-21/h5-25H,1-4H3;5-22H,1-4H3;5-20H,1-4H3
InChIKeyBKZUAMSBPKTEPU-UHFFFAOYSA-N
MW1593.40 g/mol
LogP26.90
Rot. Bonds9

About 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (PubChem CID 157382120) has the molecular formula C112H91B3N2O6 and a molecular weight of 1593.40 g/mol. Its IUPAC name is 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
PubChem CID157382120
Molecular FormulaC112H91B3N2O6
Molecular Weight1593.40 g/mol
Exact Mass1592.72
IUPAC Name2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3ccc4cc(-c5cccc(-c6ccccc6)n5)cc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)nc2)OC1(C)C.CC1(C)OB(c2ccc3cc(-c4ccc5ccc6c(-c7ccc8ccccc8c7)ccc7ccc4c5c76)ccc3c2)OC1(C)C
InChIInChI=1S/C42H33BO2.C37H30BNO2.C33H28BNO2/c1-41(2)42(3,4)45-43(44-41)34-18-13-30-24-33(12-10-31(30)25-34)36-20-15-28-16-21-37-35(19-14-27-17-22-38(36)40(28)39(27)37)32-11-9-26-7-5-6-8-29(26)23-32;1-36(2)37(3,4)41-38(40-36)26-16-21-33(39-22-26)30-18-13-25-14-19-31-29(17-12-24-15-20-32(30)35(25)34(24)31)28-11-7-9-23-8-5-6-10-27(23)28;1-32(2)33(3,4)37-34(36-32)27-19-24-15-13-22-17-26(18-23-14-16-25(20-27)31(24)30(22)23)29-12-8-11-28(35-29)21-9-6-5-7-10-21/h5-25H,1-4H3;5-22H,1-4H3;5-20H,1-4H3
InChIKeyBKZUAMSBPKTEPU-UHFFFAOYSA-N
XLogP26.90
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001593.40
LogP ≤ 526.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-Methyl-2-[10-(1-methylpyridin-1-ium-2-yl)anthracen-9-yl]pyridin-1-ium
CID 156017616
6,6'-(4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908883
CID 168352482
CID 168352482
2,2'-Pentaphene-13,14-diyldipyridine
CID 21826350
2-(7-Pyridin-2-ylpyren-2-yl)pyridine
CID 59501678
9,10-bis((E)-2-(pyridin-2-yl)vinyl)anthracene
CID 60209203
2-[2-[10-(2-Pyridin-2-ylethenyl)anthracen-9-yl]ethenyl]pyridine
CID 72683399
9,10-Bis(6-phenylpyridin-3-yl)anthracene
CID 88908906
10-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
CID 101549390
[1-[[10-[(3-Boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid
CID 10768318
2-[4-[2-[3-[2-(4-Fluorophenyl)phenyl]-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine
CID 122487917
2-[4-(Trifluoromethyl)phenyl]-5-[17-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]-4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14(19),15,17,20,22,24,26,28-pentadecaenyl]pyridine
CID 130268308

Frequently Asked Questions

What is the IUPAC name of 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (CID 157382120) is 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2cc3ccc4cc(-c5cccc(-c6ccccc6)n5)cc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)nc2)OC1(C)C.CC1(C)OB(c2ccc3cc(-c4ccc5ccc6c(-c7ccc8ccccc8c7)ccc7ccc4c5c76)ccc3c2)OC1(C)C.
What is the InChIKey of 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is BKZUAMSBPKTEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BO2.C37H30BNO2.C33H28BNO2/c1-41(2)42(3,4)45-43(44-41)34-18-13-30-24-33(12-10-31(30)25-34)36-20-15-28-16-21-37-35(19-14-27-17-22-38(36)40(28)39(27)37)32-11-9-26-7-5-6-8-29(26)23-32;1-36(2)37(3,4)41-38(40-36)26-16-21-33(39-22-26)30-18-13-25-14-19-31-29(17-12-24-15-20-32(30)35(25)34(24)31)28-11-7-9-23-8-5-6-10-27(23)28;1-32(2)33(3,4)37-34(36-32)27-19-24-15-13-22-17-26(18-23-14-16-25(20-27)31(24)30(22)23)29-12-8-11-28(35-29)21-9-6-5-7-10-21/h5-25H,1-4H3;5-22H,1-4H3;5-20H,1-4H3.
What are the key properties of 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 1593.40 g/mol, XLogP of 26.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-naphthalen-1-ylpyren-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]pyridine;4,4,5,5-tetramethyl-2-[6-(6-naphthalen-2-ylpyren-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157382120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).