2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide

C33H34B- — CID 175964002

IUPAC2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide
SMILESC1=C2CCCC2CCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C9H14/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-5-9-7-3-6-8(9)4-1/h1-20H;4,9H,1-3,5-7H2/q-1;
InChIKeyQYCXCRQNVZJZPE-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.96
Rot. Bonds4

About 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide

2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide (PubChem CID 175964002) has the molecular formula C33H34B- and a molecular weight of 441.45 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide
PubChem CID175964002
Molecular FormulaC33H34B-
Molecular Weight441.45 g/mol
Exact Mass441.28
IUPAC Name2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide
SMILESC1=C2CCCC2CCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C9H14/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-5-9-7-3-6-8(9)4-1/h1-20H;4,9H,1-3,5-7H2/q-1;
InChIKeyQYCXCRQNVZJZPE-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide (CID 175964002) is 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide is C1=C2CCCC2CCC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide?
The InChIKey is QYCXCRQNVZJZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C9H14/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-5-9-7-3-6-8(9)4-1/h1-20H;4,9H,1-3,5-7H2/q-1;.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide?
2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide has a molecular weight of 441.45 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1H-indene;tetraphenylboranuide is sourced from PubChem (CID 175964002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).