5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole

C94H86B2Br2N4O8 — CID 91405894

IUPAC5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)c(OC)cc1B1OC(C)(C)C(C)(C)O1.COc1ccc2ccccc2c1-c1nc2c3cc(-c4ccccc4)ccc3c3ccc(-c4cc(C)c(-c5ccccc5)cc4C)cc3c2n1C.COc1ccc2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1C
InChIInChI=1S/C47H36N2O.C27H18Br2N2O.C20H32B2O6/c1-29-26-40(30(2)25-39(29)32-15-9-6-10-16-32)35-20-23-38-37-22-19-34(31-13-7-5-8-14-31)27-41(37)45-46(42(38)28-35)49(3)47(48-45)44-36-18-12-11-17-33(36)21-24-43(44)50-4;1-31-26-22-14-17(29)9-11-20(22)19-10-8-16(28)13-21(19)25(26)30-27(31)24-18-6-4-3-5-15(18)7-12-23(24)32-2;1-17(2)18(3,4)26-21(25-17)13-11-16(24-10)14(12-15(13)23-9)22-27-19(5,6)20(7,8)28-22/h5-28H,1-4H3;3-14H,1-2H3;11-12H,1-10H3
InChIKeyUFYOOJWVWKMCON-UHFFFAOYSA-N
MW1581.17 g/mol
LogP22.86
Rot. Bonds11

About 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole

5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole (PubChem CID 91405894) has the molecular formula C94H86B2Br2N4O8 and a molecular weight of 1581.17 g/mol. Its IUPAC name is 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole
PubChem CID91405894
Molecular FormulaC94H86B2Br2N4O8
Molecular Weight1581.17 g/mol
Exact Mass1578.50
IUPAC Name5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)c(OC)cc1B1OC(C)(C)C(C)(C)O1.COc1ccc2ccccc2c1-c1nc2c3cc(-c4ccccc4)ccc3c3ccc(-c4cc(C)c(-c5ccccc5)cc4C)cc3c2n1C.COc1ccc2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1C
InChIInChI=1S/C47H36N2O.C27H18Br2N2O.C20H32B2O6/c1-29-26-40(30(2)25-39(29)32-15-9-6-10-16-32)35-20-23-38-37-22-19-34(31-13-7-5-8-14-31)27-41(37)45-46(42(38)28-35)49(3)47(48-45)44-36-18-12-11-17-33(36)21-24-43(44)50-4;1-31-26-22-14-17(29)9-11-20(22)19-10-8-16(28)13-21(19)25(26)30-27(31)24-18-6-4-3-5-15(18)7-12-23(24)32-2;1-17(2)18(3,4)26-21(25-17)13-11-16(24-10)14(12-15(13)23-9)22-27-19(5,6)20(7,8)28-22/h5-28H,1-4H3;3-14H,1-2H3;11-12H,1-10H3
InChIKeyUFYOOJWVWKMCON-UHFFFAOYSA-N
XLogP22.86
TPSA109.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.17
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole with MolForge

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Related Compounds

5,10-Dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90991991
2,10-Bis(4-methoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;methane;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 161641096
6,9-Dibromo-2-(2-methoxyphenyl)-1-phenyl-1h-phenanthro[9,10-d]imidazole
CID 156580152
5,10-Dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole
CID 57667614
[5-Borono-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazol-10-yl]boronic acid
CID 57667624
5,10-Dibromo-2-(2-pentoxynaphthalen-1-yl)-3-pentylphenanthro[9,10-d]imidazole
CID 57667627
5,10-Dibromo-3-hexyl-2-(4-methoxynaphthalen-1-yl)phenanthro[9,10-d]imidazole
CID 57667632
5,10-Dibromo-2-(2-hexoxyphenyl)-3-hexylphenanthro[9,10-d]imidazole
CID 57667639
2-(2-Methoxynaphthalen-1-yl)-10-(4-methoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-3-methylphenanthro[9,10-d]imidazole
CID 57667648
5,10-Dibromo-2-(3-methoxyphenyl)-3-methylphenanthro[9,10-d]imidazole
CID 57667649
5,10-Dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole
CID 57667665
6,9-Dibromo-2-(2-octoxynaphthalen-1-yl)-3-octylphenanthro[9,10-d]imidazole
CID 57667669

Frequently Asked Questions

What is the IUPAC name of 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole (CID 91405894) is 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole is COc1cc(B2OC(C)(C)C(C)(C)O2)c(OC)cc1B1OC(C)(C)C(C)(C)O1.COc1ccc2ccccc2c1-c1nc2c3cc(-c4ccccc4)ccc3c3ccc(-c4cc(C)c(-c5ccccc5)cc4C)cc3c2n1C.COc1ccc2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1C.
What is the InChIKey of 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole?
The InChIKey is UFYOOJWVWKMCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2O.C27H18Br2N2O.C20H32B2O6/c1-29-26-40(30(2)25-39(29)32-15-9-6-10-16-32)35-20-23-38-37-22-19-34(31-13-7-5-8-14-31)27-41(37)45-46(42(38)28-35)49(3)47(48-45)44-36-18-12-11-17-33(36)21-24-43(44)50-4;1-31-26-22-14-17(29)9-11-20(22)19-10-8-16(28)13-21(19)25(26)30-27(31)24-18-6-4-3-5-15(18)7-12-23(24)32-2;1-17(2)18(3,4)26-21(25-17)13-11-16(24-10)14(12-15(13)23-9)22-27-19(5,6)20(7,8)28-22/h5-28H,1-4H3;3-14H,1-2H3;11-12H,1-10H3.
What are the key properties of 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole?
5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole has a molecular weight of 1581.17 g/mol, XLogP of 22.86, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;2-[2,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(2,5-dimethyl-4-phenylphenyl)-2-(2-methoxynaphthalen-1-yl)-3-methyl-10-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 91405894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).