3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C88H62BBrN2O2 — CID 159067047

IUPAC3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.CC1(C)OB(c2ccnc3ccccc23)OC1(C)C.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccnc5ccccc45)c4cccc-3c24)cc1
InChIInChI=1S/C41H25N.C32H19Br.C15H18BNO2/c1-3-12-26(13-4-1)37-32-17-7-8-18-33(32)38(27-14-5-2-6-15-27)41-35-23-22-28(31-19-11-20-34(39(31)35)40(37)41)29-24-25-42-36-21-10-9-16-30(29)36;33-27-19-18-26-30-24(27)16-9-17-25(30)31-28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(32(26)31)21-12-5-2-6-13-21;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h1-25H;1-19H;5-10H,1-4H3
InChIKeyJZEMFBGTNQZJFF-UHFFFAOYSA-N
MW1270.19 g/mol
LogP23.46
Rot. Bonds6

About 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159067047) has the molecular formula C88H62BBrN2O2 and a molecular weight of 1270.19 g/mol. Its IUPAC name is 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID159067047
Molecular FormulaC88H62BBrN2O2
Molecular Weight1270.19 g/mol
Exact Mass1268.41
IUPAC Name3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.CC1(C)OB(c2ccnc3ccccc23)OC1(C)C.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccnc5ccccc45)c4cccc-3c24)cc1
InChIInChI=1S/C41H25N.C32H19Br.C15H18BNO2/c1-3-12-26(13-4-1)37-32-17-7-8-18-33(32)38(27-14-5-2-6-15-27)41-35-23-22-28(31-19-11-20-34(39(31)35)40(37)41)29-24-25-42-36-21-10-9-16-30(29)36;33-27-19-18-26-30-24(27)16-9-17-25(30)31-28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(32(26)31)21-12-5-2-6-13-21;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h1-25H;1-19H;5-10H,1-4H3
InChIKeyJZEMFBGTNQZJFF-UHFFFAOYSA-N
XLogP23.46
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.19
LogP ≤ 523.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

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
3-[4-(7-Bromo-9,9-dihexylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline
CID 59615537
6-Bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline
CID 68006669
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
6-(10-Bromo-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)quinoline
CID 89929258
6-[15,15-Dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl]quinoline
CID 89929259
2-(2'-Bromo-9,9'-spirobi[fluorene]-2-yl)-1,10-phenanthroline
CID 90335743
2,5-Dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine;bis(triphenylphosphane)
CID 90966057
3-[4-(7-Bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline
CID 91525624
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
8-(3-Bromo-5-pyridin-3-ylphenyl)-6-phenylbenzo[k]phenanthridine
CID 118332341

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159067047) is 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.CC1(C)OB(c2ccnc3ccccc23)OC1(C)C.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccnc5ccccc45)c4cccc-3c24)cc1.
What is the InChIKey of 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is JZEMFBGTNQZJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N.C32H19Br.C15H18BNO2/c1-3-12-26(13-4-1)37-32-17-7-8-18-33(32)38(27-14-5-2-6-15-27)41-35-23-22-28(31-19-11-20-34(39(31)35)40(37)41)29-24-25-42-36-21-10-9-16-30(29)36;33-27-19-18-26-30-24(27)16-9-17-25(30)31-28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(32(26)31)21-12-5-2-6-13-21;1-14(2)15(3,4)19-16(18-14)12-9-10-17-13-8-6-5-7-11(12)13/h1-25H;1-19H;5-10H,1-4H3.
What are the key properties of 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1270.19 g/mol, XLogP of 23.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,12-diphenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159067047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).