2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine

C156H128BBr5IN5O2 — CID 157241233

IUPAC2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.Cc1ccc(-c2ccccc2)cc1Br.Cc1ccc(-c2ccccc2)cc1N.Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1ccc2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc(-c5ccccc5)ccc4C)ccc4ccc1c2c43.Cc1ccc(-c2ccccc2)cc1Nc1cc(-c2ccccc2)ccc1C.Cc1ccc(I)cc1Br.Cc1ccc(N)cc1Br.OB(O)c1ccccc1
InChIInChI=1S/C68H52N2.C26H23N.C16H8Br2.C13H11Br.C13H13N.C7H6BrI.C7H8BrN.C6H7BO2/c1-45-25-29-55(49-17-9-5-10-18-49)41-63(45)69(64-42-56(30-26-46(64)2)50-19-11-6-12-20-50)61-39-35-53-34-38-60-62(40-36-54-33-37-59(61)67(53)68(54)60)70(65-43-57(31-27-47(65)3)51-21-13-7-14-22-51)66-44-58(32-28-48(66)4)52-23-15-8-16-24-52;1-19-13-15-23(21-9-5-3-6-10-21)17-25(19)27-26-18-24(16-14-20(26)2)22-11-7-4-8-12-22;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;2*1-10-7-8-12(9-13(10)14)11-5-3-2-4-6-11;2*1-5-2-3-6(9)4-7(5)8;8-7(9)6-4-2-1-3-5-6/h5-44H,1-4H3;3-18,27H,1-2H3;1-8H;2-9H,1H3;2-9H,14H2,1H3;2-4H,1H3;2-4H,9H2,1H3;1-5,8-9H
InChIKeyAVFWDRVEFCCWTE-UHFFFAOYSA-N
MW2642.01 g/mol
LogP45.65
Rot. Bonds17

About 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine

2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine (PubChem CID 157241233) has the molecular formula C156H128BBr5IN5O2 and a molecular weight of 2642.01 g/mol. Its IUPAC name is 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
PubChem CID157241233
Molecular FormulaC156H128BBr5IN5O2
Molecular Weight2642.01 g/mol
Exact Mass2635.51
IUPAC Name2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.Cc1ccc(-c2ccccc2)cc1Br.Cc1ccc(-c2ccccc2)cc1N.Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1ccc2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc(-c5ccccc5)ccc4C)ccc4ccc1c2c43.Cc1ccc(-c2ccccc2)cc1Nc1cc(-c2ccccc2)ccc1C.Cc1ccc(I)cc1Br.Cc1ccc(N)cc1Br.OB(O)c1ccccc1
InChIInChI=1S/C68H52N2.C26H23N.C16H8Br2.C13H11Br.C13H13N.C7H6BrI.C7H8BrN.C6H7BO2/c1-45-25-29-55(49-17-9-5-10-18-49)41-63(45)69(64-42-56(30-26-46(64)2)50-19-11-6-12-20-50)61-39-35-53-34-38-60-62(40-36-54-33-37-59(61)67(53)68(54)60)70(65-43-57(31-27-47(65)3)51-21-13-7-14-22-51)66-44-58(32-28-48(66)4)52-23-15-8-16-24-52;1-19-13-15-23(21-9-5-3-6-10-21)17-25(19)27-26-18-24(16-14-20(26)2)22-11-7-4-8-12-22;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;2*1-10-7-8-12(9-13(10)14)11-5-3-2-4-6-11;2*1-5-2-3-6(9)4-7(5)8;8-7(9)6-4-2-1-3-5-6/h5-44H,1-4H3;3-18,27H,1-2H3;1-8H;2-9H,1H3;2-9H,14H2,1H3;2-4H,1H3;2-4H,9H2,1H3;1-5,8-9H
InChIKeyAVFWDRVEFCCWTE-UHFFFAOYSA-N
XLogP45.65
TPSA111.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002642.01
LogP ≤ 545.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine
CID 156636259
1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062553
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
CID 129062646
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
CID 129062643
N-(2-chlorophenyl)-2-methyl-5-phenylaniline;2-methyl-5-phenylaniline
CID 158474341
1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine
CID 129062966
1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
CID 129062605
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 145044743
N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine
CID 160785700

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine (CID 157241233) is 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine is Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.Cc1ccc(-c2ccccc2)cc1Br.Cc1ccc(-c2ccccc2)cc1N.Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1ccc2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc(-c5ccccc5)ccc4C)ccc4ccc1c2c43.Cc1ccc(-c2ccccc2)cc1Nc1cc(-c2ccccc2)ccc1C.Cc1ccc(I)cc1Br.Cc1ccc(N)cc1Br.OB(O)c1ccccc1.
What is the InChIKey of 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is AVFWDRVEFCCWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N2.C26H23N.C16H8Br2.C13H11Br.C13H13N.C7H6BrI.C7H8BrN.C6H7BO2/c1-45-25-29-55(49-17-9-5-10-18-49)41-63(45)69(64-42-56(30-26-46(64)2)50-19-11-6-12-20-50)61-39-35-53-34-38-60-62(40-36-54-33-37-59(61)67(53)68(54)60)70(65-43-57(31-27-47(65)3)51-21-13-7-14-22-51)66-44-58(32-28-48(66)4)52-23-15-8-16-24-52;1-19-13-15-23(21-9-5-3-6-10-21)17-25(19)27-26-18-24(16-14-20(26)2)22-11-7-4-8-12-22;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;2*1-10-7-8-12(9-13(10)14)11-5-3-2-4-6-11;2*1-5-2-3-6(9)4-7(5)8;8-7(9)6-4-2-1-3-5-6/h5-44H,1-4H3;3-18,27H,1-2H3;1-8H;2-9H,1H3;2-9H,14H2,1H3;2-4H,1H3;2-4H,9H2,1H3;1-5,8-9H.
What are the key properties of 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?
2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 2642.01 g/mol, XLogP of 45.65, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 157241233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).