(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide

C35H58B2-2 — CID 101466054

IUPAC(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
SMILESCCCCCCCCC1(CCCCCCCC)c2cc([B-](C)(C)C)ccc2-c2ccc([B-](C)(C)C)cc21
InChIInChI=1S/C35H58B2/c1-9-11-13-15-17-19-25-35(26-20-18-16-14-12-10-2)33-27-29(36(3,4)5)21-23-31(33)32-24-22-30(28-34(32)35)37(6,7)8/h21-24,27-28H,9-20,25-26H2,1-8H3/q-2
InChIKeyJVHNRBCISYTKQH-UHFFFAOYSA-N
MW500.47 g/mol
LogP10.54
Rot. Bonds16

About (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide

(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide (PubChem CID 101466054) has the molecular formula C35H58B2-2 and a molecular weight of 500.47 g/mol. Its IUPAC name is (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide.

Molecular Properties

Compound Name(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
PubChem CID101466054
Molecular FormulaC35H58B2-2
Molecular Weight500.47 g/mol
Exact Mass500.47
IUPAC Name(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
SMILESCCCCCCCCC1(CCCCCCCC)c2cc([B-](C)(C)C)ccc2-c2ccc([B-](C)(C)C)cc21
InChIInChI=1S/C35H58B2/c1-9-11-13-15-17-19-25-35(26-20-18-16-14-12-10-2)33-27-29(36(3,4)5)21-23-31(33)32-24-22-30(28-34(32)35)37(6,7)8/h21-24,27-28H,9-20,25-26H2,1-8H3/q-2
InChIKeyJVHNRBCISYTKQH-UHFFFAOYSA-N
XLogP10.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 510.54
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

2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
chloro-[7-[chloro(dimethyl)silyl]-9,9-dihexylfluoren-2-yl]-dimethylsilane
CID 132918715
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
9,9-di(docosyl)fluorene
CID 22568526
9,9-didecylfluorene
CID 5135289
2-bromo-9,9-dihexylfluorene
CID 18674600

Frequently Asked Questions

What is the IUPAC name of (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide?
The IUPAC name of (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide (CID 101466054) is (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide.
What is the SMILES notation for (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide?
The canonical SMILES for (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide is CCCCCCCCC1(CCCCCCCC)c2cc([B-](C)(C)C)ccc2-c2ccc([B-](C)(C)C)cc21.
What is the InChIKey of (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide?
The InChIKey is JVHNRBCISYTKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58B2/c1-9-11-13-15-17-19-25-35(26-20-18-16-14-12-10-2)33-27-29(36(3,4)5)21-23-31(33)32-24-22-30(28-34(32)35)37(6,7)8/h21-24,27-28H,9-20,25-26H2,1-8H3/q-2.
What are the key properties of (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide?
(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide has a molecular weight of 500.47 g/mol, XLogP of 10.54, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide is sourced from PubChem (CID 101466054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).