4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine

C74H56BClN8O2 — CID 157421213

IUPAC4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)ncc3ccccc34)cc2)OC1(C)C.Clc1cc(-c2ccncc2)nc(-c2ccncc2)c1.c1ccc2c(c1)cnc1cc(-c3ccc(-c4cc(-c5ccncc5)nc(-c5ccncc5)c4)cc3)ccc12
InChIInChI=1S/C34H22N4.C25H24BNO2.C15H10ClN3/c1-2-4-30-28(3-1)22-37-34-19-27(9-10-31(30)34)23-5-7-24(8-6-23)29-20-32(25-11-15-35-16-12-25)38-33(21-29)26-13-17-36-18-14-26;1-24(2)25(3,4)29-26(28-24)20-12-9-17(10-13-20)18-11-14-22-21-8-6-5-7-19(21)16-27-23(22)15-18;16-13-9-14(11-1-5-17-6-2-11)19-15(10-13)12-3-7-18-8-4-12/h1-22H;5-16H,1-4H3;1-10H
InChIKeyBPKUJAXRGCYIMT-UHFFFAOYSA-N
MW1135.58 g/mol
LogP17.45
Rot. Bonds8

About 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine

4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine (PubChem CID 157421213) has the molecular formula C74H56BClN8O2 and a molecular weight of 1135.58 g/mol. Its IUPAC name is 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine.

Molecular Properties

Compound Name4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
PubChem CID157421213
Molecular FormulaC74H56BClN8O2
Molecular Weight1135.58 g/mol
Exact Mass1134.43
IUPAC Name4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)ncc3ccccc34)cc2)OC1(C)C.Clc1cc(-c2ccncc2)nc(-c2ccncc2)c1.c1ccc2c(c1)cnc1cc(-c3ccc(-c4cc(-c5ccncc5)nc(-c5ccncc5)c4)cc3)ccc12
InChIInChI=1S/C34H22N4.C25H24BNO2.C15H10ClN3/c1-2-4-30-28(3-1)22-37-34-19-27(9-10-31(30)34)23-5-7-24(8-6-23)29-20-32(25-11-15-35-16-12-25)38-33(21-29)26-13-17-36-18-14-26;1-24(2)25(3,4)29-26(28-24)20-12-9-17(10-13-20)18-11-14-22-21-8-6-5-7-19(21)16-27-23(22)15-18;16-13-9-14(11-1-5-17-6-2-11)19-15(10-13)12-3-7-18-8-4-12/h1-22H;5-16H,1-4H3;1-10H
InChIKeyBPKUJAXRGCYIMT-UHFFFAOYSA-N
XLogP17.45
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.58
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine with MolForge

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Related Compounds

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3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[8,7-h]quinoline
CID 89517521
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-6,19-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene
CID 89517526
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-f][4,7]phenanthroline
CID 89517527
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-8,19-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15(20),16,18,21-undecaene
CID 89517528
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,8,10,12,14,16,18,20(24),21-dodecaene
CID 89517529
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,14-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene
CID 89517530
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-6,19-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene
CID 89517532
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-8,17-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 89517538
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-7,18-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 89517539
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 89517540

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The IUPAC name of 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine (CID 157421213) is 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine.
What is the SMILES notation for 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The canonical SMILES for 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine is CC1(C)OB(c2ccc(-c3ccc4c(c3)ncc3ccccc34)cc2)OC1(C)C.Clc1cc(-c2ccncc2)nc(-c2ccncc2)c1.c1ccc2c(c1)cnc1cc(-c3ccc(-c4cc(-c5ccncc5)nc(-c5ccncc5)c4)cc3)ccc12.
What is the InChIKey of 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The InChIKey is BPKUJAXRGCYIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4.C25H24BNO2.C15H10ClN3/c1-2-4-30-28(3-1)22-37-34-19-27(9-10-31(30)34)23-5-7-24(8-6-23)29-20-32(25-11-15-35-16-12-25)38-33(21-29)26-13-17-36-18-14-26;1-24(2)25(3,4)29-26(28-24)20-12-9-17(10-13-20)18-11-14-22-21-8-6-5-7-19(21)16-27-23(22)15-18;16-13-9-14(11-1-5-17-6-2-11)19-15(10-13)12-3-7-18-8-4-12/h1-22H;5-16H,1-4H3;1-10H.
What are the key properties of 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine has a molecular weight of 1135.58 g/mol, XLogP of 17.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-dipyridin-4-ylpyridine;3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenanthridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine is sourced from PubChem (CID 157421213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).