1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine

C95H98BBr3F2I2N12O11 — CID 158849070

IUPAC1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine
SMILESBrc1ccc(-c2cc3cnccc3[nH]2)cc1.C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1I.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(c2ccc(N)c(F)c2)OC1(C)C.Nc1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cc1F.Nc1ccncc1I
InChIInChI=1S/C19H14FN3.C18H17BrN2O2.C13H9BrN2.C12H17BFNO2.C10H13IN2O2.C10H18O5.C8H5Br.C5H5IN2/c20-16-9-14(5-6-17(16)21)12-1-3-13(4-2-12)19-10-15-11-22-8-7-18(15)23-19;1-18(2,3)23-17(22)21-16-10-11-20-12-14(16)7-4-13-5-8-15(19)9-6-13;14-11-3-1-9(2-4-11)13-7-10-8-15-6-5-12(10)16-13;1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8;1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-7-3-5-8(9)6-4-7;6-4-3-8-2-1-5(4)7/h1-11,23H,21H2;5-6,8-12H,1-3H3,(H,20,21,22);1-8,16H;5-7H,15H2,1-4H3;4-6H,1-3H3,(H,12,13,14);1-6H3;1,3-6H;1-3H,(H2,7,8)
InChIKeyIZFDXHMMACQXJD-UHFFFAOYSA-N
MW2126.23 g/mol
LogP24.51
Rot. Bonds6

About 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine

1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine (PubChem CID 158849070) has the molecular formula C95H98BBr3F2I2N12O11 and a molecular weight of 2126.23 g/mol. Its IUPAC name is 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine.

Molecular Properties

Compound Name1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine
PubChem CID158849070
Molecular FormulaC95H98BBr3F2I2N12O11
Molecular Weight2126.23 g/mol
Exact Mass2122.32
IUPAC Name1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine
SMILESBrc1ccc(-c2cc3cnccc3[nH]2)cc1.C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1I.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(c2ccc(N)c(F)c2)OC1(C)C.Nc1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cc1F.Nc1ccncc1I
InChIInChI=1S/C19H14FN3.C18H17BrN2O2.C13H9BrN2.C12H17BFNO2.C10H13IN2O2.C10H18O5.C8H5Br.C5H5IN2/c20-16-9-14(5-6-17(16)21)12-1-3-13(4-2-12)19-10-15-11-22-8-7-18(15)23-19;1-18(2,3)23-17(22)21-16-10-11-20-12-14(16)7-4-13-5-8-15(19)9-6-13;14-11-3-1-9(2-4-11)13-7-10-8-15-6-5-12(10)16-13;1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8;1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-7-3-5-8(9)6-4-7;6-4-3-8-2-1-5(4)7/h1-11,23H,21H2;5-6,8-12H,1-3H3,(H,20,21,22);1-8,16H;5-7H,15H2,1-4H3;4-6H,1-3H3,(H,12,13,14);1-6H3;1,3-6H;1-3H,(H2,7,8)
InChIKeyIZFDXHMMACQXJD-UHFFFAOYSA-N
XLogP24.51
TPSA331.04 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002126.23
LogP ≤ 524.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine with MolForge

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Related Compounds

1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-methyl-N-[5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-pyridinyl]carbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;3-iodopyridin-4-amine;N-methyl-5-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]pyridin-2-amine
CID 158064742

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine?
The IUPAC name of 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine (CID 158849070) is 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine.
What is the SMILES notation for 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine?
The canonical SMILES for 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine is Brc1ccc(-c2cc3cnccc3[nH]2)cc1.C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1C#Cc1ccc(Br)cc1.CC(C)(C)OC(=O)Nc1ccncc1I.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(c2ccc(N)c(F)c2)OC1(C)C.Nc1ccc(-c2ccc(-c3cc4cnccc4[nH]3)cc2)cc1F.Nc1ccncc1I.
What is the InChIKey of 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine?
The InChIKey is IZFDXHMMACQXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3.C18H17BrN2O2.C13H9BrN2.C12H17BFNO2.C10H13IN2O2.C10H18O5.C8H5Br.C5H5IN2/c20-16-9-14(5-6-17(16)21)12-1-3-13(4-2-12)19-10-15-11-22-8-7-18(15)23-19;1-18(2,3)23-17(22)21-16-10-11-20-12-14(16)7-4-13-5-8-15(19)9-6-13;14-11-3-1-9(2-4-11)13-7-10-8-15-6-5-12(10)16-13;1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8;1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-7-3-5-8(9)6-4-7;6-4-3-8-2-1-5(4)7/h1-11,23H,21H2;5-6,8-12H,1-3H3,(H,20,21,22);1-8,16H;5-7H,15H2,1-4H3;4-6H,1-3H3,(H,12,13,14);1-6H3;1,3-6H;1-3H,(H2,7,8).
What are the key properties of 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine?
1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine has a molecular weight of 2126.23 g/mol, XLogP of 24.51, 6 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethynylbenzene;2-(4-bromophenyl)-1H-pyrrolo[3,2-c]pyridine;tert-butyl N-[3-[2-(4-bromophenyl)ethynyl]-4-pyridinyl]carbamate;tert-butyl N-(3-iodo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-fluoro-4-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]aniline;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;3-iodopyridin-4-amine is sourced from PubChem (CID 158849070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).