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

C140H109BBr2Cl2N16O4 — CID 159109234

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

4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 159109234) has the molecular formula C140H109BBr2Cl2N16O4 and a molecular weight of 2321.05 g/mol. Its IUPAC name is 4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 159109234
• Molecular Formula: C140H109BBr2Cl2N16O4
• Molecular Weight: 2321.05 g/mol
• Exact Mass: 2316.67
• IUPAC Name: 4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: Brc1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.C.C.C=COCCCC.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)c3ccccc23)OC1(C)C.Clc1nc(Cl)nc(-c2ccccc2)n1.Nc1cccc2cccnc12.O=Cc1ccc(Br)c2ccccc12.c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C53H31N7.C28H25BN2O2.C22H13BrN2.C11H7BrO.C9H5Cl2N3.C9H8N2.C6H12O.2CH4/c1-2-10-36(11-3-1)51-58-52(43-26-24-41(37-14-4-6-16-39(37)43)45-28-22-34-20-18-32-12-8-30-54-47(32)49(34)56-45)60-53(59-51)44-27-25-42(38-15-5-7-17-40(38)44)46-29-23-35-21-19-33-13-9-31-55-48(33)50(35)57-46;1-27(2)28(3,4)33-29(32-27)23-15-14-22(20-9-5-6-10-21(20)23)24-16-13-19-12-11-18-8-7-17-30-25(18)26(19)31-24;23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;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;1-3-5-6-7-4-2;;/h1-31H;5-17H,1-4H3;1-13H;1-7H;1-5H;1-6H,10H2;4H,2-3,5-6H2,1H3;2*1H4
• InChIKey: KEGUNXMHGAAWRK-UHFFFAOYSA-N
• XLogP: 36.27
• TPSA: 264.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2321.05
LogP ≤ 5	36.27
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-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 159109234) is 4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline is Brc1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.C.C.C=COCCCC.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)c3ccccc23)OC1(C)C.Clc1nc(Cl)nc(-c2ccccc2)n1.Nc1cccc2cccnc12.O=Cc1ccc(Br)c2ccccc12.c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)n2)cc1.

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

The InChIKey is KEGUNXMHGAAWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N7.C28H25BN2O2.C22H13BrN2.C11H7BrO.C9H5Cl2N3.C9H8N2.C6H12O.2CH4/c1-2-10-36(11-3-1)51-58-52(43-26-24-41(37-14-4-6-16-39(37)43)45-28-22-34-20-18-32-12-8-30-54-47(32)49(34)56-45)60-53(59-51)44-27-25-42(38-15-5-7-17-40(38)44)46-29-23-35-21-19-33-13-9-31-55-48(33)50(35)57-46;1-27(2)28(3,4)33-29(32-27)23-15-14-22(20-9-5-6-10-21(20)23)24-16-13-19-12-11-18-8-7-17-30-25(18)26(19)31-24;23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;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;1-3-5-6-7-4-2;;/h1-31H;5-17H,1-4H3;1-13H;1-7H;1-5H;1-6H,10H2;4H,2-3,5-6H2,1H3;2*1H4.

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

4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 2321.05 g/mol, XLogP of 36.27, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromonaphthalene-1-carbaldehyde;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline;2,4-dichloro-6-phenyl-1,3,5-triazine;1-ethenoxybutane;methane;2-[4-[4-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,10-phenanthroline;quinolin-8-amine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 159109234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).