2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole

C138H105BrF3N9O9S2 — CID 162258632

IUPAC2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
SMILESCC(C)(C)c1cc(-n2c(-c3cccc4cccc(Br)c34)nc3c4ccccc4c4ccccc4c32)cc(C(C)(C)C)c1.COc1cc(-n2c(-c3cccc4nccc(OS(C)(=O)=O)c34)nc3c4ccccc4c4ccccc4c32)cc(C)c1OC.CS(=O)(=O)Oc1c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)ccc2ccccc12.FC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12
InChIInChI=1S/C39H35BrN2.C34H27N3O5S.C33H21F3N2O.C32H22N2O3S/c1-38(2,3)25-21-26(39(4,5)6)23-27(22-25)42-36-31-18-10-8-16-29(31)28-15-7-9-17-30(28)35(36)41-37(42)32-19-11-13-24-14-12-20-33(40)34(24)32;1-20-18-21(19-29(40-2)33(20)41-3)37-32-25-13-8-6-11-23(25)22-10-5-7-12-24(22)31(32)36-34(37)26-14-9-15-27-30(26)28(16-17-35-27)42-43(4,38)39;34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22;1-38(35,36)37-31-23-14-6-5-11-21(23)19-20-28(31)32-33-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)30(29)34(32)22-12-3-2-4-13-22/h7-23H,1-6H3;5-19H,1-4H3;1-19H,20H2;2-20H,1H3
InChIKeyZYXWKWHYCDXDPI-UHFFFAOYSA-N
MW2234.44 g/mol
LogP35.30
Rot. Bonds16

About 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole

2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole (PubChem CID 162258632) has the molecular formula C138H105BrF3N9O9S2 and a molecular weight of 2234.44 g/mol. Its IUPAC name is 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
PubChem CID162258632
Molecular FormulaC138H105BrF3N9O9S2
Molecular Weight2234.44 g/mol
Exact Mass2231.66
IUPAC Name2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
SMILESCC(C)(C)c1cc(-n2c(-c3cccc4cccc(Br)c34)nc3c4ccccc4c4ccccc4c32)cc(C(C)(C)C)c1.COc1cc(-n2c(-c3cccc4nccc(OS(C)(=O)=O)c34)nc3c4ccccc4c4ccccc4c32)cc(C)c1OC.CS(=O)(=O)Oc1c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)ccc2ccccc12.FC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12
InChIInChI=1S/C39H35BrN2.C34H27N3O5S.C33H21F3N2O.C32H22N2O3S/c1-38(2,3)25-21-26(39(4,5)6)23-27(22-25)42-36-31-18-10-8-16-29(31)28-15-7-9-17-30(28)35(36)41-37(42)32-19-11-13-24-14-12-20-33(40)34(24)32;1-20-18-21(19-29(40-2)33(20)41-3)37-32-25-13-8-6-11-23(25)22-10-5-7-12-24(22)31(32)36-34(37)26-14-9-15-27-30(26)28(16-17-35-27)42-43(4,38)39;34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22;1-38(35,36)37-31-23-14-6-5-11-21(23)19-20-28(31)32-33-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)30(29)34(32)22-12-3-2-4-13-22/h7-23H,1-6H3;5-19H,1-4H3;1-19H,20H2;2-20H,1H3
InChIKeyZYXWKWHYCDXDPI-UHFFFAOYSA-N
XLogP35.30
TPSA198.60 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002234.44
LogP ≤ 535.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole with MolForge

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Related Compounds

[2-[4,5-Bis(4-methoxyphenyl)-1-phenylimidazol-2-yl]phenyl] methanesulfonate;4-[2-(2-bromo-6-methylphenyl)-2,3,4,5,6,7-hexahydrobenzimidazol-1-yl]benzonitrile;[2-(4,6-ditert-butyl-1-phenylbenzimidazol-2-yl)phenyl] methanesulfonate;[4-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-3-pyridinyl] methanesulfonate;[2-(4,5-dimethyl-1-phenylimidazol-2-yl)phenyl] methanesulfonate
CID 157431393
5,10-Dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole;5,10-dibromo-2-[2-(2-hexyldecoxy)naphthalen-1-yl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole;2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1-(2-hexyldecyl)-10-methyl-5-(4-methylphenyl)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 158251243
[2-[3-(3,5-Ditert-butylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl] methanesulfonate;[2-(5,10-dimethoxy-3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate;[2-(3-phenylimidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] methanesulfonate
CID 161475791
15-Bromo-3,7,7,16-tetramethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;molecular hydrogen;3,7,7,16-tetramethyl-15-(1-methylsulfonylindol-4-yl)-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,10(14),15-pentaene
CID 167562419
[5-[3-(3,4-Dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate
CID 162258633

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole (CID 162258632) is 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole is CC(C)(C)c1cc(-n2c(-c3cccc4cccc(Br)c34)nc3c4ccccc4c4ccccc4c32)cc(C(C)(C)C)c1.COc1cc(-n2c(-c3cccc4nccc(OS(C)(=O)=O)c34)nc3c4ccccc4c4ccccc4c32)cc(C)c1OC.CS(=O)(=O)Oc1c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)ccc2ccccc12.FC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12.
What is the InChIKey of 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The InChIKey is ZYXWKWHYCDXDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BrN2.C34H27N3O5S.C33H21F3N2O.C32H22N2O3S/c1-38(2,3)25-21-26(39(4,5)6)23-27(22-25)42-36-31-18-10-8-16-29(31)28-15-7-9-17-30(28)35(36)41-37(42)32-19-11-13-24-14-12-20-33(40)34(24)32;1-20-18-21(19-29(40-2)33(20)41-3)37-32-25-13-8-6-11-23(25)22-10-5-7-12-24(22)31(32)36-34(37)26-14-9-15-27-30(26)28(16-17-35-27)42-43(4,38)39;34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22;1-38(35,36)37-31-23-14-6-5-11-21(23)19-20-28(31)32-33-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)30(29)34(32)22-12-3-2-4-13-22/h7-23H,1-6H3;5-19H,1-4H3;1-19H,20H2;2-20H,1H3.
What are the key properties of 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole has a molecular weight of 2234.44 g/mol, XLogP of 35.30, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromonaphthalen-1-yl)-3-(3,5-ditert-butylphenyl)phenanthro[9,10-d]imidazole;[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate;[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 162258632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).