4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid

C93H62BClN4O2 — CID 159127332

IUPAC4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid
SMILESC.Clc1cc(-c2cc3ccccc3c3ccccc23)nc2c1cc(-c1cc3ccccc3c3ccccc13)c1ccccc12.OB(O)c1ccncc1.c1ccc2c(c1)cc(-c1cc(-c3ccncc3)c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3n1)c1ccccc12
InChIInChI=1S/C46H28N2.C41H24ClN.C5H6BNO2.CH4/c1-3-13-32-30(11-1)25-41(36-17-7-5-15-34(32)36)42-27-44-40(29-21-23-47-24-22-29)28-45(48-46(44)39-20-10-9-19-38(39)42)43-26-31-12-2-4-14-33(31)35-16-6-8-18-37(35)43;42-39-24-40(37-22-26-12-2-4-14-28(26)30-16-6-8-18-32(30)37)43-41-34-20-10-9-19-33(34)36(23-38(39)41)35-21-25-11-1-3-13-27(25)29-15-5-7-17-31(29)35;8-6(9)5-1-3-7-4-2-5;/h1-28H;1-24H;1-4,8-9H;1H4
InChIKeyKGLGNUDRDDEGLE-UHFFFAOYSA-N
MW1313.81 g/mol
LogP23.78
Rot. Bonds6

About 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid

4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid (PubChem CID 159127332) has the molecular formula C93H62BClN4O2 and a molecular weight of 1313.81 g/mol. Its IUPAC name is 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid
PubChem CID159127332
Molecular FormulaC93H62BClN4O2
Molecular Weight1313.81 g/mol
Exact Mass1312.47
IUPAC Name4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid
SMILESC.Clc1cc(-c2cc3ccccc3c3ccccc23)nc2c1cc(-c1cc3ccccc3c3ccccc13)c1ccccc12.OB(O)c1ccncc1.c1ccc2c(c1)cc(-c1cc(-c3ccncc3)c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3n1)c1ccccc12
InChIInChI=1S/C46H28N2.C41H24ClN.C5H6BNO2.CH4/c1-3-13-32-30(11-1)25-41(36-17-7-5-15-34(32)36)42-27-44-40(29-21-23-47-24-22-29)28-45(48-46(44)39-20-10-9-19-38(39)42)43-26-31-12-2-4-14-33(31)35-16-6-8-18-37(35)43;42-39-24-40(37-22-26-12-2-4-14-28(26)30-16-6-8-18-32(30)37)43-41-34-20-10-9-19-33(34)36(23-38(39)41)35-21-25-11-1-3-13-27(25)29-15-5-7-17-31(29)35;8-6(9)5-1-3-7-4-2-5;/h1-28H;1-24H;1-4,8-9H;1H4
InChIKeyKGLGNUDRDDEGLE-UHFFFAOYSA-N
XLogP23.78
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.81
LogP ≤ 523.78
H-Bond Donors ≤ 52
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-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid with MolForge

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Related Compounds

8-(3-(1-(4-Chlorophenyl)-2-(pyridin-4-yl)ethyl)phenyl)-6-isopropylquinoline
CID 10183196
RSM-932A cation
CID 11239949
Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284
Benzo(g)quinoline, 4,4'-(1,2-ethanediyldi-4,1-piperazinediyl)bis-
CID 3951536
4-(2-Chlorophenyl)-5,7-dimethyl-6-(4-pyridyl)quinoline
CID 126593888
N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-N-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-pyridin-3-ylmethanamine
CID 162646271
13-Methyl-15-pyridin-3-yl-12,26-diazahexacyclo[12.12.0.02,11.05,10.016,25.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 76311202
4,11-Diazadibenzo(a,h)pyrene
CID 27930
5-[4-(Trifluoromethyl)phenyl]benzo[f]quinoline
CID 168328056
1-(2-Quinolyl)-3-(4-quinolyl)benzo[f]-quinoline
CID 129787559
1-(p-Tolyl)-3-(6-quinolyl)benzo[f]-quinoline
CID 56695761
Benzo[lmn]phenanthridino[2,1,10,9-defgh][2,8]phenanthroline
CID 134821771

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid?
The IUPAC name of 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid (CID 159127332) is 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid.
What is the SMILES notation for 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid?
The canonical SMILES for 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid is C.Clc1cc(-c2cc3ccccc3c3ccccc23)nc2c1cc(-c1cc3ccccc3c3ccccc13)c1ccccc12.OB(O)c1ccncc1.c1ccc2c(c1)cc(-c1cc(-c3ccncc3)c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3n1)c1ccccc12.
What is the InChIKey of 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid?
The InChIKey is KGLGNUDRDDEGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2.C41H24ClN.C5H6BNO2.CH4/c1-3-13-32-30(11-1)25-41(36-17-7-5-15-34(32)36)42-27-44-40(29-21-23-47-24-22-29)28-45(48-46(44)39-20-10-9-19-38(39)42)43-26-31-12-2-4-14-33(31)35-16-6-8-18-37(35)43;42-39-24-40(37-22-26-12-2-4-14-28(26)30-16-6-8-18-32(30)37)43-41-34-20-10-9-19-33(34)36(23-38(39)41)35-21-25-11-1-3-13-27(25)29-15-5-7-17-31(29)35;8-6(9)5-1-3-7-4-2-5;/h1-28H;1-24H;1-4,8-9H;1H4.
What are the key properties of 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid?
4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid has a molecular weight of 1313.81 g/mol, XLogP of 23.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid is sourced from PubChem (CID 159127332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).