5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine

C53H56BBr2N7O2 — CID 158617570

IUPAC5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
SMILESBrc1ccnc(-c2ccccn2)c1.CC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.Nc1c(-c2ccnc(-c3ccccn3)c2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2
InChIInChI=1S/C19H17N3.C15H22BNO2.C10H7BrN2.C9H10BrN/c20-19-15-5-3-4-13(15)7-8-16(19)14-9-11-22-18(12-14)17-6-1-2-10-21-17;1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;11-8-4-6-13-10(7-8)9-3-1-2-5-12-9;10-8-5-4-6-2-1-3-7(6)9(8)11/h1-2,6-12H,3-5,20H2;8-9H,5-7,17H2,1-4H3;1-7H;4-5H,1-3,11H2
InChIKeyHXOQCPPRESZMFP-UHFFFAOYSA-N
MW993.70 g/mol
LogP11.36
Rot. Bonds4

About 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine

5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 158617570) has the molecular formula C53H56BBr2N7O2 and a molecular weight of 993.70 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
PubChem CID158617570
Molecular FormulaC53H56BBr2N7O2
Molecular Weight993.70 g/mol
Exact Mass991.30
IUPAC Name5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
SMILESBrc1ccnc(-c2ccccn2)c1.CC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.Nc1c(-c2ccnc(-c3ccccn3)c2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2
InChIInChI=1S/C19H17N3.C15H22BNO2.C10H7BrN2.C9H10BrN/c20-19-15-5-3-4-13(15)7-8-16(19)14-9-11-22-18(12-14)17-6-1-2-10-21-17;1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;11-8-4-6-13-10(7-8)9-3-1-2-5-12-9;10-8-5-4-6-2-1-3-7(6)9(8)11/h1-2,6-12H,3-5,20H2;8-9H,5-7,17H2,1-4H3;1-7H;4-5H,1-3,11H2
InChIKeyHXOQCPPRESZMFP-UHFFFAOYSA-N
XLogP11.36
TPSA148.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.70
LogP ≤ 511.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-6-pyridin-2-ylpyridine;3-(4-bromophenyl)-2-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-6-pyridin-2-ylpyridine
CID 157088689
19-Bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen
CID 157128755
4-(4-amino-2,3-dihydro-1H-inden-5-yl)pyridine-2-carbonitrile;5-bromo-2,3-dihydro-1H-inden-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 157202105
3-Bromo-7,12-diphenylacenaphthyleno[2,1-g]isoquinoline;4-bromo-7,12-diphenylacenaphthyleno[1,2-g]isoquinoline;bis(3-naphthalen-1-yl-7,12-diphenylacenaphthyleno[2,1-g]isoquinoline);4,4,5,5-tetramethyl-2-naphthalen-1-yl-1,3,2-dioxaborolane
CID 157680428
2',7'-Bis[3,5-bis(4-tert-butylphenyl)phenyl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene];2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2',7'-dibromospiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]
CID 157738875
2-Bromopyridine;9,9-diphenyl-14-(4-pyridin-2-ylphenyl)-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 157931887
4-bromo-2-fluoropyridine;5-bromo-6-methyl-2,3-dihydro-1H-inden-4-amine;5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-amine;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157935071
2-Bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
CID 158121257
3-(3-Bromo-5-pyridin-3-ylphenyl)pyridine;7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine;3-(3,5-dipyridin-3-ylphenyl)-7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 158172100
2-(4-Bromophenyl)pyridine;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylphenyl)fluoren-2-yl]phenyl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane
CID 158325223
4-(3-Bromo-5-pyridin-4-ylphenyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,19-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene
CID 158360311
2-(10-Bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 158881908

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine (CID 158617570) is 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine is Brc1ccnc(-c2ccccn2)c1.CC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.Nc1c(-c2ccnc(-c3ccccn3)c2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is HXOQCPPRESZMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3.C15H22BNO2.C10H7BrN2.C9H10BrN/c20-19-15-5-3-4-13(15)7-8-16(19)14-9-11-22-18(12-14)17-6-1-2-10-21-17;1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;11-8-4-6-13-10(7-8)9-3-1-2-5-12-9;10-8-5-4-6-2-1-3-7(6)9(8)11/h1-2,6-12H,3-5,20H2;8-9H,5-7,17H2,1-4H3;1-7H;4-5H,1-3,11H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 993.70 g/mol, XLogP of 11.36, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 158617570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).