1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine

C137H100BBr4IN4O3 — CID 161304580

IUPAC1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
SMILESBrc1ccc(-c2nc3ccccc3c3c(-c4cccc5ccccc45)cccc23)cc1.Brc1ccccc1-c1cccc2ccccc12.Brc1ccccc1I.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c(-c5cccc6ccccc56)cccc34)cc2)OC1(C)C.Nc1ccccc1-c1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1ccccc1-c1cccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C35H30BNO2.C29H20BrNO.C29H18BrN.C22H17N.C16H11Br.C6H4BrI/c1-34(2)35(3,4)39-36(38-34)25-21-19-24(20-22-25)33-30-17-10-16-28(32(30)29-14-7-8-18-31(29)37-33)27-15-9-12-23-11-5-6-13-26(23)27;30-22-18-16-21(17-19-22)29(32)31-28-15-6-5-13-27(28)26-12-4-3-11-25(26)24-14-7-9-20-8-1-2-10-23(20)24;30-21-17-15-20(16-18-21)29-26-13-6-12-24(28(26)25-10-3-4-14-27(25)31-29)23-11-5-8-19-7-1-2-9-22(19)23;23-22-15-6-5-13-21(22)20-12-4-3-11-19(20)18-14-7-9-16-8-1-2-10-17(16)18;17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;7-5-3-1-2-4-6(5)8/h5-22H,1-4H3;1-19H,(H,31,32);1-18H;1-15H,23H2;1-11H;1-4H
InChIKeyVIBPVAGDFDOMSA-UHFFFAOYSA-N
MW2307.66 g/mol
LogP39.08
Rot. Bonds12

About 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine

1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine (PubChem CID 161304580) has the molecular formula C137H100BBr4IN4O3 and a molecular weight of 2307.66 g/mol. Its IUPAC name is 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine.

Molecular Properties

Compound Name1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
PubChem CID161304580
Molecular FormulaC137H100BBr4IN4O3
Molecular Weight2307.66 g/mol
Exact Mass2302.37
IUPAC Name1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
SMILESBrc1ccc(-c2nc3ccccc3c3c(-c4cccc5ccccc45)cccc23)cc1.Brc1ccccc1-c1cccc2ccccc12.Brc1ccccc1I.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c(-c5cccc6ccccc56)cccc34)cc2)OC1(C)C.Nc1ccccc1-c1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1ccccc1-c1cccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C35H30BNO2.C29H20BrNO.C29H18BrN.C22H17N.C16H11Br.C6H4BrI/c1-34(2)35(3,4)39-36(38-34)25-21-19-24(20-22-25)33-30-17-10-16-28(32(30)29-14-7-8-18-31(29)37-33)27-15-9-12-23-11-5-6-13-26(23)27;30-22-18-16-21(17-19-22)29(32)31-28-15-6-5-13-27(28)26-12-4-3-11-25(26)24-14-7-9-20-8-1-2-10-23(20)24;30-21-17-15-20(16-18-21)29-26-13-6-12-24(28(26)25-10-3-4-14-27(25)31-29)23-11-5-8-19-7-1-2-9-22(19)23;23-22-15-6-5-13-21(22)20-12-4-3-11-19(20)18-14-7-9-16-8-1-2-10-17(16)18;17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;7-5-3-1-2-4-6(5)8/h5-22H,1-4H3;1-19H,(H,31,32);1-18H;1-15H,23H2;1-11H;1-4H
InChIKeyVIBPVAGDFDOMSA-UHFFFAOYSA-N
XLogP39.08
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002307.66
LogP ≤ 539.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The IUPAC name of 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine (CID 161304580) is 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine.
What is the SMILES notation for 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The canonical SMILES for 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine is Brc1ccc(-c2nc3ccccc3c3c(-c4cccc5ccccc45)cccc23)cc1.Brc1ccccc1-c1cccc2ccccc12.Brc1ccccc1I.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c(-c5cccc6ccccc56)cccc34)cc2)OC1(C)C.Nc1ccccc1-c1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1ccccc1-c1cccc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The InChIKey is VIBPVAGDFDOMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BNO2.C29H20BrNO.C29H18BrN.C22H17N.C16H11Br.C6H4BrI/c1-34(2)35(3,4)39-36(38-34)25-21-19-24(20-22-25)33-30-17-10-16-28(32(30)29-14-7-8-18-31(29)37-33)27-15-9-12-23-11-5-6-13-26(23)27;30-22-18-16-21(17-19-22)29(32)31-28-15-6-5-13-27(28)26-12-4-3-11-25(26)24-14-7-9-20-8-1-2-10-23(20)24;30-21-17-15-20(16-18-21)29-26-13-6-12-24(28(26)25-10-3-4-14-27(25)31-29)23-11-5-8-19-7-1-2-9-22(19)23;23-22-15-6-5-13-21(22)20-12-4-3-11-19(20)18-14-7-9-16-8-1-2-10-17(16)18;17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;7-5-3-1-2-4-6(5)8/h5-22H,1-4H3;1-19H,(H,31,32);1-18H;1-15H,23H2;1-11H;1-4H.
What are the key properties of 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine has a molecular weight of 2307.66 g/mol, XLogP of 39.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodobenzene;4-bromo-N-[2-(2-naphthalen-1-ylphenyl)phenyl]benzamide;1-(2-bromophenyl)naphthalene;6-(4-bromophenyl)-10-naphthalen-1-ylphenanthridine;2-(2-naphthalen-1-ylphenyl)aniline;10-naphthalen-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine is sourced from PubChem (CID 161304580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).