4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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

C46H36BBrN4O2 — CID 158360311

IUPAC4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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
SMILESBrc1cc(-c2ccncc2)cc(-c2ccncc2)c1.CC1(C)OB(c2ccc3c(n2)c2ccccc2c2c4cccnc4c4ccccc4c32)OC1(C)C
InChIInChI=1S/C30H25BN2O2.C16H11BrN2/c1-29(2)30(3,4)35-31(34-29)24-16-15-23-26-18-10-5-7-12-20(18)27-22(14-9-17-32-27)25(26)19-11-6-8-13-21(19)28(23)33-24;17-16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h5-17H,1-4H3;1-11H
InChIKeyGTJPPIILUXVOGF-UHFFFAOYSA-N
MW767.54 g/mol
LogP11.11
Rot. Bonds3

About 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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

4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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 (PubChem CID 158360311) has the molecular formula C46H36BBrN4O2 and a molecular weight of 767.54 g/mol. Its IUPAC name is 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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.

Molecular Properties

Compound Name4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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
PubChem CID158360311
Molecular FormulaC46H36BBrN4O2
Molecular Weight767.54 g/mol
Exact Mass766.21
IUPAC Name4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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
SMILESBrc1cc(-c2ccncc2)cc(-c2ccncc2)c1.CC1(C)OB(c2ccc3c(n2)c2ccccc2c2c4cccnc4c4ccccc4c32)OC1(C)C
InChIInChI=1S/C30H25BN2O2.C16H11BrN2/c1-29(2)30(3,4)35-31(34-29)24-16-15-23-26-18-10-5-7-12-20(18)27-22(14-9-17-32-27)25(26)19-11-6-8-13-21(19)28(23)33-24;17-16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h5-17H,1-4H3;1-11H
InChIKeyGTJPPIILUXVOGF-UHFFFAOYSA-N
XLogP11.11
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.54
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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 with MolForge

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Related Compounds

8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158163663
6-Bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 158672924
4-Bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160009468
4-(3-Bromophenyl)-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 160246527
6-Ethyl-8-[2,4,5-tris(6-ethylquinolin-8-yl)phenyl]quinoline
CID 91195332
5-Phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline
CID 162398670
1-(4-Bromophenyl)-3-(6-quinolinyl)benzo[f]quinoline
CID 56692491
N,N-bis(2,5-dimethyl-4-quinolin-8-ylphenyl)-2,5-dimethyl-4-quinolin-8-ylaniline
CID 20720482
5-[4-[10-[4-(10-Naphthalen-2-ylbenzo[g]quinolin-5-yl)phenyl]benzo[g]quinolin-5-yl]phenyl]-10-phenylbenzo[g]quinoline
CID 59184049
5,10-Bis[4-(10-phenylbenzo[g]quinolin-5-yl)phenyl]benzo[g]quinoline
CID 59184062
1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline
CID 59220490
10-[6-(9H-acridin-10-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-9H-acridine
CID 59220904

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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?
The IUPAC name of 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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 158360311) is 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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.
What is the SMILES notation for 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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?
The canonical SMILES for 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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 is Brc1cc(-c2ccncc2)cc(-c2ccncc2)c1.CC1(C)OB(c2ccc3c(n2)c2ccccc2c2c4cccnc4c4ccccc4c32)OC1(C)C.
What is the InChIKey of 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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?
The InChIKey is GTJPPIILUXVOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BN2O2.C16H11BrN2/c1-29(2)30(3,4)35-31(34-29)24-16-15-23-26-18-10-5-7-12-20(18)27-22(14-9-17-32-27)25(26)19-11-6-8-13-21(19)28(23)33-24;17-16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h5-17H,1-4H3;1-11H.
What are the key properties of 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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?
4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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 has a molecular weight of 767.54 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-pyridin-4-ylphenyl)pyridine;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 is sourced from PubChem (CID 158360311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).