1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine

C117H90BBr4IN4O3 — CID 158147886

IUPAC1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
SMILESBrc1cccc(-c2nc3ccccc3c3c(-c4ccccc4)cccc23)c1.Brc1ccccc1-c1ccccc1.Brc1ccccc1I.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c(-c5ccccc5)cccc34)c2)OC1(C)C.Nc1ccccc1-c1ccccc1-c1ccccc1.O=C(Nc1ccccc1-c1ccccc1-c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C31H28BNO2.C25H18BrNO.C25H16BrN.C18H15N.C12H9Br.C6H4BrI/c1-30(2)31(3,4)35-32(34-30)23-15-10-14-22(20-23)29-26-18-11-17-24(21-12-6-5-7-13-21)28(26)25-16-8-9-19-27(25)33-29;26-20-12-8-11-19(17-20)25(28)27-24-16-7-6-15-23(24)22-14-5-4-13-21(22)18-9-2-1-3-10-18;26-19-11-6-10-18(16-19)25-22-14-7-13-20(17-8-2-1-3-9-17)24(22)21-12-4-5-15-23(21)27-25;19-18-13-7-6-12-17(18)16-11-5-4-10-15(16)14-8-2-1-3-9-14;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8/h5-20H,1-4H3;1-17H,(H,27,28);1-16H;1-13H,19H2;1-9H;1-4H
InChIKeyFUSVYRFJCXNHIK-UHFFFAOYSA-N
MW2057.36 g/mol
LogP33.31
Rot. Bonds12

About 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine

1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine (PubChem CID 158147886) has the molecular formula C117H90BBr4IN4O3 and a molecular weight of 2057.36 g/mol. Its IUPAC name is 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine.

Molecular Properties

Compound Name1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
PubChem CID158147886
Molecular FormulaC117H90BBr4IN4O3
Molecular Weight2057.36 g/mol
Exact Mass2052.29
IUPAC Name1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
SMILESBrc1cccc(-c2nc3ccccc3c3c(-c4ccccc4)cccc23)c1.Brc1ccccc1-c1ccccc1.Brc1ccccc1I.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c(-c5ccccc5)cccc34)c2)OC1(C)C.Nc1ccccc1-c1ccccc1-c1ccccc1.O=C(Nc1ccccc1-c1ccccc1-c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C31H28BNO2.C25H18BrNO.C25H16BrN.C18H15N.C12H9Br.C6H4BrI/c1-30(2)31(3,4)35-32(34-30)23-15-10-14-22(20-23)29-26-18-11-17-24(21-12-6-5-7-13-21)28(26)25-16-8-9-19-27(25)33-29;26-20-12-8-11-19(17-20)25(28)27-24-16-7-6-15-23(24)22-14-5-4-13-21(22)18-9-2-1-3-10-18;26-19-11-6-10-18(16-19)25-22-14-7-13-20(17-8-2-1-3-9-17)24(22)21-12-4-5-15-23(21)27-25;19-18-13-7-6-12-17(18)16-11-5-4-10-15(16)14-8-2-1-3-9-14;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8/h5-20H,1-4H3;1-17H,(H,27,28);1-16H;1-13H,19H2;1-9H;1-4H
InChIKeyFUSVYRFJCXNHIK-UHFFFAOYSA-N
XLogP33.31
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002057.36
LogP ≤ 533.31
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'}

Analyze 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine with MolForge

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Related Compounds

2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide
CID 4056883
1-bromo-2-(4-chlorophenyl)benzene;1-bromo-2-iodobenzene;2-[2-(4-chlorophenyl)phenyl]aniline;10-(4-chlorophenyl)-6-phenylphenanthridine;N-[2-[2-(4-chlorophenyl)phenyl]phenyl]benzamide
CID 157225634
1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(4-bromophenyl)-10-phenylphenanthridine;4-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
CID 157572373
1-bromo-2-(4-chlorophenyl)benzene;1-bromo-2-iodobenzene;2-[2-(4-chlorophenyl)phenyl]aniline;10-(4-chlorophenyl)-6-phenylphenanthridine;N-[2-[2-(4-chlorophenyl)phenyl]phenyl]benzamide;6-phenyl-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
CID 158635137
Aniline;6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one;6-bromo-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
CID 158868187
2-Bromobenzaldehyde;5-bromobenzo[c]acridine;4-bromonaphthalen-1-amine;5-(10-naphthalen-1-ylanthracen-9-yl)benzo[c]acridine;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane
CID 158952299
1-Bromo-3-iodobenzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinoline;4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 158961284
1-bromo-2-(4-chlorophenyl)benzene;1-bromo-2-iodobenzene;2-[2-(4-chlorophenyl)phenyl]aniline;10-(4-chlorophenyl)-6-(2-phenylphenyl)phenanthridine;N-[2-[2-(4-chlorophenyl)phenyl]phenyl]-2-phenylbenzamide
CID 159619815
1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(4-bromophenyl)-10-phenylphenanthridine;4-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;6-(4-diphenylphosphorylphenyl)-10-phenylphenanthridine;2-(2-phenylphenyl)aniline
CID 159707156
1-bromo-2-iodobenzene;1-bromo-2-methylbenzene;6,10-dimethylphenanthridine;2-(2-methylphenyl)aniline;N-[2-(2-methylphenyl)phenyl]acetamide
CID 159750657
1-bromo-2-(3-chlorophenyl)benzene;1-bromo-2-iodobenzene;2-[2-(3-chlorophenyl)phenyl]aniline;10-(3-chlorophenyl)-6-phenylphenanthridine;N-[2-[2-(3-chlorophenyl)phenyl]phenyl]benzamide
CID 159874954
1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(4-bromophenyl)-10-phenylphenanthridine;4-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenanthridine;10-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
CID 159921809

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The IUPAC name of 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine (CID 158147886) is 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine.
What is the SMILES notation for 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The canonical SMILES for 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine is Brc1cccc(-c2nc3ccccc3c3c(-c4ccccc4)cccc23)c1.Brc1ccccc1-c1ccccc1.Brc1ccccc1I.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c(-c5ccccc5)cccc34)c2)OC1(C)C.Nc1ccccc1-c1ccccc1-c1ccccc1.O=C(Nc1ccccc1-c1ccccc1-c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The InChIKey is FUSVYRFJCXNHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BNO2.C25H18BrNO.C25H16BrN.C18H15N.C12H9Br.C6H4BrI/c1-30(2)31(3,4)35-32(34-30)23-15-10-14-22(20-23)29-26-18-11-17-24(21-12-6-5-7-13-21)28(26)25-16-8-9-19-27(25)33-29;26-20-12-8-11-19(17-20)25(28)27-24-16-7-6-15-23(24)22-14-5-4-13-21(22)18-9-2-1-3-10-18;26-19-11-6-10-18(16-19)25-22-14-7-13-20(17-8-2-1-3-9-17)24(22)21-12-4-5-15-23(21)27-25;19-18-13-7-6-12-17(18)16-11-5-4-10-15(16)14-8-2-1-3-9-14;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8/h5-20H,1-4H3;1-17H,(H,27,28);1-16H;1-13H,19H2;1-9H;1-4H.
What are the key properties of 1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
1-bromo-2-iodobenzene;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine has a molecular weight of 2057.36 g/mol, XLogP of 33.31, 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;1-bromo-2-phenylbenzene;6-(3-bromophenyl)-10-phenylphenanthridine;3-bromo-N-[2-(2-phenylphenyl)phenyl]benzamide;2-(2-phenylphenyl)aniline;10-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine is sourced from PubChem (CID 158147886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).