4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

C120H99BBr2Cl2N16O4 — CID 157294889

About 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 157294889) has the molecular formula C120H99BBr2Cl2N16O4 and a molecular weight of 2070.75 g/mol. Its IUPAC name is 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 157294889
• Molecular Formula: C120H99BBr2Cl2N16O4
• Molecular Weight: 2070.75 g/mol
• Exact Mass: 2066.59
• IUPAC Name: 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• SMILES: Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.C.C.C=COCCCC.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.Clc1nc(Cl)nc(-c2ccccc2)n1.Nc1cccc2cccnc12.O=Cc1ccc(Br)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)n2)cc1
• InChI: InChI=1S/C45H27N7.C24H23BN2O2.C18H11BrN2.C9H5Cl2N3.C9H8N2.C7H5BrO.C6H12O.2CH4/c1-2-6-34(7-3-1)43-50-44(35-18-10-28(11-19-35)37-24-22-32-16-14-30-8-4-26-46-39(30)41(32)48-37)52-45(51-43)36-20-12-29(13-21-36)38-25-23-33-17-15-31-9-5-27-47-40(31)42(33)49-38;1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20;19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;10-8-5-1-3-7-4-2-6-11-9(7)8;8-7-3-1-6(5-9)2-4-7;1-3-5-6-7-4-2;;/h1-27H;5-15H,1-4H3;1-11H;1-5H;1-6H,10H2;1-5H;4H,2-3,5-6H2,1H3;2*1H4
• InChIKey: BBFUJSGUWXNDLH-UHFFFAOYSA-N
• XLogP: 30.50
• TPSA: 264.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.75
LogP ≤ 5	30.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (CID 157294889) is 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.C.C.C=COCCCC.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.Clc1nc(Cl)nc(-c2ccccc2)n1.Nc1cccc2cccnc12.O=Cc1ccc(Br)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)n2)cc1.

What is the InChIKey of 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The InChIKey is BBFUJSGUWXNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N7.C24H23BN2O2.C18H11BrN2.C9H5Cl2N3.C9H8N2.C7H5BrO.C6H12O.2CH4/c1-2-6-34(7-3-1)43-50-44(35-18-10-28(11-19-35)37-24-22-32-16-14-30-8-4-26-46-39(30)41(32)48-37)52-45(51-43)36-20-12-29(13-21-36)38-25-23-33-17-15-31-9-5-27-47-40(31)42(33)49-38;1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20;19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;10-8-5-1-3-7-4-2-6-11-9(7)8;8-7-3-1-6(5-9)2-4-7;1-3-5-6-7-4-2;;/h1-27H;5-15H,1-4H3;1-11H;1-5H;1-6H,10H2;1-5H;4H,2-3,5-6H2,1H3;2*1H4.

What are the key properties of 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 2070.75 g/mol, XLogP of 30.50, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzaldehyde;2-(4-bromophenyl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 157294889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).