N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine

C58H43B2N5 — CID 157074263

IUPACN-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine
SMILESCNCC1c2ccccc2-c2cc3c(cc21)B(c1ccc2c4ccc(B5c6ccccc6-c6cc7c(cc65)C(CNC)c5ccccc5-7)cc4n(-c4ncccn4)c2c1)c1ccccc1-3
InChIInChI=1S/C58H43B2N5/c1-61-32-50-38-14-5-3-12-36(38)44-28-48-40-16-7-9-18-52(40)59(54(48)30-46(44)50)34-20-22-42-43-23-21-35(27-57(43)65(56(42)26-34)58-63-24-11-25-64-58)60-53-19-10-8-17-41(53)49-29-45-37-13-4-6-15-39(37)51(33-62-2)47(45)31-55(49)60/h3-31,50-51,61-62H,32-33H2,1-2H3
InChIKeyILPJVNPHTXCXAW-UHFFFAOYSA-N
MW831.64 g/mol
LogP7.23
Rot. Bonds7

About N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine

N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine (PubChem CID 157074263) has the molecular formula C58H43B2N5 and a molecular weight of 831.64 g/mol. Its IUPAC name is N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine
PubChem CID157074263
Molecular FormulaC58H43B2N5
Molecular Weight831.64 g/mol
Exact Mass831.37
IUPAC NameN-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine
SMILESCNCC1c2ccccc2-c2cc3c(cc21)B(c1ccc2c4ccc(B5c6ccccc6-c6cc7c(cc65)C(CNC)c5ccccc5-7)cc4n(-c4ncccn4)c2c1)c1ccccc1-3
InChIInChI=1S/C58H43B2N5/c1-61-32-50-38-14-5-3-12-36(38)44-28-48-40-16-7-9-18-52(40)59(54(48)30-46(44)50)34-20-22-42-43-23-21-35(27-57(43)65(56(42)26-34)58-63-24-11-25-64-58)60-53-19-10-8-17-41(53)49-29-45-37-13-4-6-15-39(37)51(33-62-2)47(45)31-55(49)60/h3-31,50-51,61-62H,32-33H2,1-2H3
InChIKeyILPJVNPHTXCXAW-UHFFFAOYSA-N
XLogP7.23
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.64
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine with MolForge

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Related Compounds

N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-indeno[2,1-b]carbazol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-indeno[2,3-b]carbazol-7-yl]methanamine
CID 157074265
N-methyl-1-[2-[methyl-[7-[methyl-[9-(methylaminomethyl)-9H-fluoren-2-yl]boranyl]-9-pyrimidin-2-ylcarbazol-2-yl]boranyl]-9H-fluoren-9-yl]methanamine
CID 157461655
[38-(aminomethyl)-30-pyrimidin-2-yl-30-aza-26,34-diborapentadecacyclo[32.17.1.18,12.02,33.04,31.05,29.07,27.013,25.015,23.016,21.035,47.037,45.039,44.048,52.026,53]tripentaconta-1(52),2,4(31),5(29),6,8(53),9,11,13,15(23),16,18,20,24,27,32,35,37(45),39,41,43,46,48,50-tetracosaen-22-yl]methanamine
CID 159311999
[2-[[7-[[9-(azanidylmethyl)-1,9-dihydrofluoren-1-id-2-yl]methyl]-9-pyrimidin-2-yl-1,8-dihydrocarbazole-1,8-diid-2-yl]methyl]-1,9-dihydrofluoren-1-id-9-yl]methylazanide;ethane;bis(palladium)
CID 159656097
ethane;5-phenyl-11-pyrimidin-2-ylindolo[3,2-b]carbazole
CID 123300627
[3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane
CID 123210171
3-[9-(9-naphthalen-2-yl-9H-fluoren-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 167027847
8,22-diphenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[4-(9H-fluoren-9-yl)phenyl]-22-phenyl-22-aza-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3-(22-oxa-8-borapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)-9-phenylcarbazole
CID 159847957
N-methyl-1-[(15S,16S)-16-(methylaminomethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanamine
CID 11044549
2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine
CID 140630593
3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487712
4-phenyl-N-(4-phenylphenyl)-N-[4-(9-pyrimidin-2-ylcarbazol-2-yl)phenyl]aniline
CID 118506897

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine?
The IUPAC name of N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine (CID 157074263) is N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine is CNCC1c2ccccc2-c2cc3c(cc21)B(c1ccc2c4ccc(B5c6ccccc6-c6cc7c(cc65)C(CNC)c5ccccc5-7)cc4n(-c4ncccn4)c2c1)c1ccccc1-3.
What is the InChIKey of N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine?
The InChIKey is ILPJVNPHTXCXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43B2N5/c1-61-32-50-38-14-5-3-12-36(38)44-28-48-40-16-7-9-18-52(40)59(54(48)30-46(44)50)34-20-22-42-43-23-21-35(27-57(43)65(56(42)26-34)58-63-24-11-25-64-58)60-53-19-10-8-17-41(53)49-29-45-37-13-4-6-15-39(37)51(33-62-2)47(45)31-55(49)60/h3-31,50-51,61-62H,32-33H2,1-2H3.
What are the key properties of N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine?
N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine has a molecular weight of 831.64 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[7-[7-(methylaminomethyl)-7H-fluoreno[2,3-b][1]benzoborol-5-yl]-9-pyrimidin-2-ylcarbazol-2-yl]-7H-fluoreno[2,3-b][1]benzoborol-7-yl]methanamine is sourced from PubChem (CID 157074263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).