ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane

C44H67B — CID 143650471

IUPACethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(B(CC)CC(C)(C)C(C)(C)C)c1ccccc21
InChIInChI=1S/C44H67B/c1-10-13-15-17-19-23-29-44(30-24-20-18-16-14-11-2)38-31-34(4)27-28-37(38)41-36-26-22-21-25-35(36)40(32-39(41)44)45(12-3)33-43(8,9)42(5,6)7/h21-22,25-28,31-32H,10-20,23-24,29-30,33H2,1-9H3
InChIKeyZPJFRMWZLJPBSG-UHFFFAOYSA-N
MW606.83 g/mol
LogP13.71
Rot. Bonds18

About ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane

ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane (PubChem CID 143650471) has the molecular formula C44H67B and a molecular weight of 606.83 g/mol. Its IUPAC name is ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane.

Molecular Properties

Compound Nameethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane
PubChem CID143650471
Molecular FormulaC44H67B
Molecular Weight606.83 g/mol
Exact Mass606.53
IUPAC Nameethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(B(CC)CC(C)(C)C(C)(C)C)c1ccccc21
InChIInChI=1S/C44H67B/c1-10-13-15-17-19-23-29-44(30-24-20-18-16-14-11-2)38-31-34(4)27-28-37(38)41-36-26-22-21-25-35(36)40(32-39(41)44)45(12-3)33-43(8,9)42(5,6)7/h21-22,25-28,31-32H,10-20,23-24,29-30,33H2,1-9H3
InChIKeyZPJFRMWZLJPBSG-UHFFFAOYSA-N
XLogP13.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(9-borono-7,7-dioctylbenzo[c]fluoren-5-yl)boronic acid
CID 59391317
CID 91043686
CID 91043686
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
CID 173488082
CID 173488082
2-methyl-7-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 148971086
7,7-dihexylbenzo[c]fluorene-5,9-diol
CID 20754166
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
9,9-dihexyl-N,7-dimethyl-N-phenylfluoren-2-amine
CID 58151350
7,7-diethyl-9-methyl-5-phenylbenzo[c]fluorene
CID 144614028
8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
CID 122519503

Frequently Asked Questions

What is the IUPAC name of ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane?
The IUPAC name of ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane (CID 143650471) is ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane.
What is the SMILES notation for ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane?
The canonical SMILES for ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(B(CC)CC(C)(C)C(C)(C)C)c1ccccc21.
What is the InChIKey of ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane?
The InChIKey is ZPJFRMWZLJPBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67B/c1-10-13-15-17-19-23-29-44(30-24-20-18-16-14-11-2)38-31-34(4)27-28-37(38)41-36-26-22-21-25-35(36)40(32-39(41)44)45(12-3)33-43(8,9)42(5,6)7/h21-22,25-28,31-32H,10-20,23-24,29-30,33H2,1-9H3.
What are the key properties of ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane?
ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane has a molecular weight of 606.83 g/mol, XLogP of 13.71, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)-(2,2,3,3-tetramethylbutyl)borane is sourced from PubChem (CID 143650471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).