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

C48H43B2N5 — CID 157461655

IUPACN-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
SMILESCNCC1c2ccccc2-c2ccc(B(C)c3ccc4c5ccc(B(C)c6ccc7c(c6)C(CNC)c6ccccc6-7)cc5n(-c5ncccn5)c4c3)cc21
InChIInChI=1S/C48H43B2N5/c1-49(30-14-18-38-34-10-5-7-12-36(34)44(28-51-3)42(38)24-30)32-16-20-40-41-21-17-33(27-47(41)55(46(40)26-32)48-53-22-9-23-54-48)50(2)31-15-19-39-35-11-6-8-13-37(35)45(29-52-4)43(39)25-31/h5-27,44-45,51-52H,28-29H2,1-4H3
InChIKeyGGJWHNVGMBEFSK-UHFFFAOYSA-N
MW711.53 g/mol
LogP6.71
Rot. Bonds9

About 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

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 (PubChem CID 157461655) has the molecular formula C48H43B2N5 and a molecular weight of 711.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID157461655
Molecular FormulaC48H43B2N5
Molecular Weight711.53 g/mol
Exact Mass711.37
IUPAC NameN-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
SMILESCNCC1c2ccccc2-c2ccc(B(C)c3ccc4c5ccc(B(C)c6ccc7c(c6)C(CNC)c6ccccc6-7)cc5n(-c5ncccn5)c4c3)cc21
InChIInChI=1S/C48H43B2N5/c1-49(30-14-18-38-34-10-5-7-12-36(34)44(28-51-3)42(38)24-30)32-16-20-40-41-21-17-33(27-47(41)55(46(40)26-32)48-53-22-9-23-54-48)50(2)31-15-19-39-35-11-6-8-13-37(35)45(29-52-4)43(39)25-31/h5-27,44-45,51-52H,28-29H2,1-4H3
InChIKeyGGJWHNVGMBEFSK-UHFFFAOYSA-N
XLogP6.71
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.53
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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-[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
[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
6-[2-([1]benzofuro[2,3-b]carbazol-7-yl)pyrimidin-5-yl]-5H-benzo[a]phenanthridin-5-ol
CID 166933189
ethane;5-phenyl-11-pyrimidin-2-ylindolo[3,2-b]carbazole
CID 123300627
methyl-[3-[5-[3-[methyl-(9-pyridin-2-ylcarbazol-2-yl)boranyl]phenyl]pyrazin-2-yl]phenyl]-(9-pyridin-2-ylcarbazol-2-yl)borane
CID 157311972
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
3-[9-(9-naphthalen-2-yl-9H-fluoren-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 167027847
5-pyrimidin-2-yl-5'-(1,3,5-triazin-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 66805164
12,12-dimethyl-11-pyrimidin-2-ylindeno[2,1-a]carbazole
CID 118502203
9-[2-(9H-fluoren-9-yl)ethyl]-2,7-dinaphthalen-1-yl-9H-fluorene
CID 15494424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC1c2ccccc2-c2ccc(B(C)c3ccc4c5ccc(B(C)c6ccc7c(c6)C(CNC)c6ccccc6-7)cc5n(-c5ncccn5)c4c3)cc21.
What is the InChIKey of 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?
The InChIKey is GGJWHNVGMBEFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43B2N5/c1-49(30-14-18-38-34-10-5-7-12-36(34)44(28-51-3)42(38)24-30)32-16-20-40-41-21-17-33(27-47(41)55(46(40)26-32)48-53-22-9-23-54-48)50(2)31-15-19-39-35-11-6-8-13-37(35)45(29-52-4)43(39)25-31/h5-27,44-45,51-52H,28-29H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 711.53 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157461655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).