bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid

C156H122B3Br3O6S4 — CID 160883223

About bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid

bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid (PubChem CID 160883223) has the molecular formula C156H122B3Br3O6S4 and a molecular weight of 2493.10 g/mol. Its IUPAC name is bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid.

Molecular Properties

• Compound Name: bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid
• PubChem CID: 160883223
• Molecular Formula: C156H122B3Br3O6S4
• Molecular Weight: 2493.10 g/mol
• Exact Mass: 2488.60
• IUPAC Name: bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid
• SMILES: Brc1ccccc1.Cc1c(C)c2cc(B3OCCO3)ccc2c2ccc(B3OCCO3)cc12.Cc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccccc4)sc3-c3ccc4c5c(ccc4c32)-c2sc(-c3ccc4c(c3)c(C)c(C)c3cc(-c6ccccc6)ccc34)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc(C2(c3ccc(C)cc3)c3cc(Br)sc3-c3ccc4c5c(ccc4c32)-c2sc(Br)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.OB(O)c1ccccc1
• InChI: InChI=1S/C76H56S2.C48H34Br2S2.C20H20B2O4.C6H7BO2.C6H5Br/c1-45-17-27-55(28-18-45)75(56-29-19-46(2)20-30-56)67-43-69(52-15-11-8-12-16-52)77-73(67)63-39-37-62-61(71(63)75)38-40-64-72(62)76(57-31-21-47(3)22-32-57,58-33-23-48(4)24-34-58)68-44-70(78-74(64)68)54-26-36-60-59-35-25-53(51-13-9-7-10-14-51)41-65(59)49(5)50(6)66(60)42-54;1-27-5-13-31(14-6-27)47(32-15-7-28(2)8-16-32)39-25-41(49)51-45(39)37-23-22-36-35(43(37)47)21-24-38-44(36)48(33-17-9-29(3)10-18-33,34-19-11-30(4)12-20-34)40-26-42(50)52-46(38)40;1-13-14(2)20-12-16(22-25-9-10-26-22)4-6-18(20)17-5-3-15(11-19(13)17)21-23-7-8-24-21;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h7-44H,1-6H3;5-26H,1-4H3;3-6,11-12H,7-10H2,1-2H3;1-5,8-9H;1-5H
• InChIKey: SNHKQOVAZPSESE-UHFFFAOYSA-N
• XLogP: 39.20
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2493.10
LogP ≤ 5	39.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid?

The IUPAC name of bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid (CID 160883223) is bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid.

What is the SMILES notation for bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid?

The canonical SMILES for bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid is Brc1ccccc1.Cc1c(C)c2cc(B3OCCO3)ccc2c2ccc(B3OCCO3)cc12.Cc1ccc(C2(c3ccc(C)cc3)c3cc(-c4ccccc4)sc3-c3ccc4c5c(ccc4c32)-c2sc(-c3ccc4c(c3)c(C)c(C)c3cc(-c6ccccc6)ccc34)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc(C2(c3ccc(C)cc3)c3cc(Br)sc3-c3ccc4c5c(ccc4c32)-c2sc(Br)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.OB(O)c1ccccc1.

What is the InChIKey of bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid?

The InChIKey is SNHKQOVAZPSESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H56S2.C48H34Br2S2.C20H20B2O4.C6H7BO2.C6H5Br/c1-45-17-27-55(28-18-45)75(56-29-19-46(2)20-30-56)67-43-69(52-15-11-8-12-16-52)77-73(67)63-39-37-62-61(71(63)75)38-40-64-72(62)76(57-31-21-47(3)22-32-57,58-33-23-48(4)24-34-58)68-44-70(78-74(64)68)54-26-36-60-59-35-25-53(51-13-9-7-10-14-51)41-65(59)49(5)50(6)66(60)42-54;1-27-5-13-31(14-6-27)47(32-15-7-28(2)8-16-32)39-25-41(49)51-45(39)37-23-22-36-35(43(37)47)21-24-38-44(36)48(33-17-9-29(3)10-18-33,34-19-11-30(4)12-20-34)40-26-42(50)52-46(38)40;1-13-14(2)20-12-16(22-25-9-10-26-22)4-6-18(20)17-5-3-15(11-19(13)17)21-23-7-8-24-21;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h7-44H,1-6H3;5-26H,1-4H3;3-6,11-12H,7-10H2,1-2H3;1-5,8-9H;1-5H.

What are the key properties of bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid?

bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid has a molecular weight of 2493.10 g/mol, XLogP of 39.20, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bromobenzene;6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;6-(9,10-dimethyl-7-phenylphenanthren-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-17-phenyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dimethylphenanthren-2-yl]-1,3,2-dioxaborolane;phenylboronic acid is sourced from PubChem (CID 160883223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).