3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane

C186H148B4Br5IO9 — CID 158172044

About 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane

3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane (PubChem CID 158172044) has the molecular formula C186H148B4Br5IO9 and a molecular weight of 3096.89 g/mol. Its IUPAC name is 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane.

Molecular Properties

• Compound Name: 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane
• PubChem CID: 158172044
• Molecular Formula: C186H148B4Br5IO9
• Molecular Weight: 3096.89 g/mol
• Exact Mass: 3090.65
• IUPAC Name: 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane
• SMILES: Brc1cccc(-c2ccc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c2)-c2ccc(-c3cccc(Br)c3)c3cccc-4c23)c1.Brc1cccc(-c2ccc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c2)-c2cccc3c(-c5cccc(Br)c5)ccc-4c23)c1.Brc1cccc(I)c1.C1CCOC1.CC1(C)OB(c2ccc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c2)-c2ccc(B3OC(C)(C)C(C)(C)O3)c3cccc-4c23)OC1(C)C.CC1(C)OB(c2ccc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c2)-c2cccc3c(B5OC(C)(C)C(C)(C)O5)ccc-4c23)OC1(C)C
• InChI: InChI=1S/2C44H42B2O4.2C44H26Br2.C6H4BrI.C4H8O/c1-41(2)42(3,4)48-45(47-41)29-22-23-30-34(26-29)37(28-18-13-10-14-19-28)39-32-21-15-20-31-35(46-49-43(5,6)44(7,8)50-46)25-24-33(38(31)32)40(39)36(30)27-16-11-9-12-17-27;1-41(2)42(3,4)48-45(47-41)29-22-23-30-34(26-29)37(28-18-13-10-14-19-28)40-33-24-25-35(46-49-43(5,6)44(7,8)50-46)31-20-15-21-32(38(31)33)39(40)36(30)27-16-11-9-12-17-27;45-32-16-7-14-29(24-32)30-20-21-36-39(26-30)41(28-12-5-2-6-13-28)43-37-19-9-18-35-34(31-15-8-17-33(46)25-31)22-23-38(42(35)37)44(43)40(36)27-10-3-1-4-11-27;45-32-16-7-14-29(24-32)30-20-21-36-39(26-30)41(28-12-5-2-6-13-28)44-38-23-22-34(31-15-8-17-33(46)25-31)35-18-9-19-37(42(35)38)43(44)40(36)27-10-3-1-4-11-27;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1/h2*9-26H,1-8H3;2*1-26H;1-4H;1-4H2
• InChIKey: FXONRDRSMIBRJH-UHFFFAOYSA-N
• XLogP: 50.66
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3096.89
LogP ≤ 5	50.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane?

The IUPAC name of 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane (CID 158172044) is 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane.

What is the SMILES notation for 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane?

The canonical SMILES for 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane is Brc1cccc(-c2ccc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c2)-c2ccc(-c3cccc(Br)c3)c3cccc-4c23)c1.Brc1cccc(-c2ccc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c2)-c2cccc3c(-c5cccc(Br)c5)ccc-4c23)c1.Brc1cccc(I)c1.C1CCOC1.CC1(C)OB(c2ccc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c2)-c2ccc(B3OC(C)(C)C(C)(C)O3)c3cccc-4c23)OC1(C)C.CC1(C)OB(c2ccc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3c2)-c2cccc3c(B5OC(C)(C)C(C)(C)O5)ccc-4c23)OC1(C)C.

What is the InChIKey of 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane?

The InChIKey is FXONRDRSMIBRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H42B2O4.2C44H26Br2.C6H4BrI.C4H8O/c1-41(2)42(3,4)48-45(47-41)29-22-23-30-34(26-29)37(28-18-13-10-14-19-28)39-32-21-15-20-31-35(46-49-43(5,6)44(7,8)50-46)25-24-33(38(31)32)40(39)36(30)27-16-11-9-12-17-27;1-41(2)42(3,4)48-45(47-41)29-22-23-30-34(26-29)37(28-18-13-10-14-19-28)40-33-24-25-35(46-49-43(5,6)44(7,8)50-46)31-20-15-21-32(38(31)33)39(40)36(30)27-16-11-9-12-17-27;45-32-16-7-14-29(24-32)30-20-21-36-39(26-30)41(28-12-5-2-6-13-28)43-37-19-9-18-35-34(31-15-8-17-33(46)25-31)22-23-38(42(35)37)44(43)40(36)27-10-3-1-4-11-27;45-32-16-7-14-29(24-32)30-20-21-36-39(26-30)41(28-12-5-2-6-13-28)44-38-23-22-34(31-15-8-17-33(46)25-31)35-18-9-19-37(42(35)38)43(44)40(36)27-10-3-1-4-11-27;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1/h2*9-26H,1-8H3;2*1-26H;1-4H;1-4H2.

What are the key properties of 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane?

3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane has a molecular weight of 3096.89 g/mol, XLogP of 50.66, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;4,9-bis(3-bromophenyl)-7,12-diphenylbenzo[k]fluoranthene;1-bromo-3-iodobenzene;2-[7,12-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[7,12-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane is sourced from PubChem (CID 158172044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).