6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C86H58BBrN2O2 — CID 161278157

IUPAC6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1cc2c(cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)c3cccnc32)c2ncccc12.CC1(C)OB(c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C48H27BrN2.C38H31BO2/c49-41-27-40-39(48-35(41)21-11-25-51-48)26-38(34-20-10-24-50-47(34)40)30-22-23-37-44-31(30)18-9-19-36(44)45-42(28-12-3-1-4-13-28)32-16-7-8-17-33(32)43(46(37)45)29-14-5-2-6-15-29;1-37(2)38(3,4)41-39(40-37)31-23-22-30-34-28(31)20-13-21-29(34)35-32(24-14-7-5-8-15-24)26-18-11-12-19-27(26)33(36(30)35)25-16-9-6-10-17-25/h1-27H;5-23H,1-4H3
InChIKeyVESIAQNSGFUQHY-UHFFFAOYSA-N
MW1242.14 g/mol
LogP22.93
Rot. Bonds6

About 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161278157) has the molecular formula C86H58BBrN2O2 and a molecular weight of 1242.14 g/mol. Its IUPAC name is 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID161278157
Molecular FormulaC86H58BBrN2O2
Molecular Weight1242.14 g/mol
Exact Mass1240.38
IUPAC Name6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1cc2c(cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)c3cccnc32)c2ncccc12.CC1(C)OB(c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C48H27BrN2.C38H31BO2/c49-41-27-40-39(48-35(41)21-11-25-51-48)26-38(34-20-10-24-50-47(34)40)30-22-23-37-44-31(30)18-9-19-36(44)45-42(28-12-3-1-4-13-28)32-16-7-8-17-33(32)43(46(37)45)29-14-5-2-6-15-29;1-37(2)38(3,4)41-39(40-37)31-23-22-30-34-28(31)20-13-21-29(34)35-32(24-14-7-5-8-15-24)26-18-11-12-19-27(26)33(36(30)35)25-16-9-6-10-17-25/h1-27H;5-23H,1-4H3
InChIKeyVESIAQNSGFUQHY-UHFFFAOYSA-N
XLogP22.93
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.14
LogP ≤ 522.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

6-Bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline
CID 68006669
8-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-9,22-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 89517543
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-8,21-diazaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1(26),2,4(9),5,7,10,12,14(28),15(27),16,18,20(25),21,23-tetradecaene
CID 89517545
2-(2'-Bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline
CID 90335743
10-(2'-Bromo-9,9'-spirobi[fluorene]-2-yl)benzo[h]quinoline
CID 118003278
10-(7-Bromo-9,9-dimethylfluoren-2-yl)benzo[h]quinoline
CID 118003312
10-(10-Bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122472009
6-Phenyl-8-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
CID 123138228
15-(4-Bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 129037769
13,26-Dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene
CID 134412746
15-Phenyl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,16-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 140781720
15-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 140781730

Frequently Asked Questions

What is the IUPAC name of 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161278157) is 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1cc2c(cc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)c3cccnc32)c2ncccc12.CC1(C)OB(c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)OC1(C)C.
What is the InChIKey of 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VESIAQNSGFUQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27BrN2.C38H31BO2/c49-41-27-40-39(48-35(41)21-11-25-51-48)26-38(34-20-10-24-50-47(34)40)30-22-23-37-44-31(30)18-9-19-36(44)45-42(28-12-3-1-4-13-28)32-16-7-8-17-33(32)43(46(37)45)29-14-5-2-6-15-29;1-37(2)38(3,4)41-39(40-37)31-23-22-30-34-28(31)20-13-21-29(34)35-32(24-14-7-5-8-15-24)26-18-11-12-19-27(26)33(36(30)35)25-16-9-6-10-17-25/h1-27H;5-23H,1-4H3.
What are the key properties of 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1242.14 g/mol, XLogP of 22.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161278157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).