CID 134886033

C32H56B2P2 — CID 134886033

IUPAC—
SMILESC1CCC([C@@H]2C[C@@H](C3CCCCC3)P2CCP2[C@H](C3CCCCC3)C[C@H]2C2CCCCC2)CC1.[B].[B]
InChIInChI=1S/C32H56P2.2B/c1-5-13-25(14-6-1)29-23-30(26-15-7-2-8-16-26)33(29)21-22-34-31(27-17-9-3-10-18-27)24-32(34)28-19-11-4-12-20-28;;/h25-32H,1-24H2;;/t29-,30-,31-,32-;;/m0../s1
InChIKeyIPJXKLDKBFSGKP-NHOQVEDFSA-N
MW524.37 g/mol
LogP9.79
Rot. Bonds7

About CID 134886033

CID 134886033 (PubChem CID 134886033) has the molecular formula C32H56B2P2 and a molecular weight of 524.37 g/mol.

Molecular Properties

Compound NameCID 134886033
PubChem CID134886033
Molecular FormulaC32H56B2P2
Molecular Weight524.37 g/mol
Exact Mass524.40
IUPAC Name—
SMILESC1CCC([C@@H]2C[C@@H](C3CCCCC3)P2CCP2[C@H](C3CCCCC3)C[C@H]2C2CCCCC2)CC1.[B].[B]
InChIInChI=1S/C32H56P2.2B/c1-5-13-25(14-6-1)29-23-30(26-15-7-2-8-16-26)33(29)21-22-34-31(27-17-9-3-10-18-27)24-32(34)28-19-11-4-12-20-28;;/h25-32H,1-24H2;;/t29-,30-,31-,32-;;/m0../s1
InChIKeyIPJXKLDKBFSGKP-NHOQVEDFSA-N
XLogP9.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2,4-dicyclohexyl-1-[2-[(2S,4S)-2,4-dicyclohexylphosphetan-1-yl]ethyl]phosphetane
CID 11454879
(2S,4S)-2,4-dicyclohexyl-1-(3-phenylpropyl)phosphetane
CID 102185989
bicyclo[11.1.0]tetradecane
CID 90981498
bicyclo[21.1.0]tetracosane
CID 123789596
cyclohexylcycloheptane
CID 524589
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclononylcycloicosane
CID 123187062
CID 159099716
CID 159099716
(2R,5R)-1,2,5-tricyclohexylphospholane
CID 101395115
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060

Frequently Asked Questions

What is the IUPAC name of CID 134886033?
The IUPAC name of CID 134886033 (CID 134886033) is not available.
What is the SMILES notation for CID 134886033?
The canonical SMILES for CID 134886033 is C1CCC([C@@H]2C[C@@H](C3CCCCC3)P2CCP2[C@H](C3CCCCC3)C[C@H]2C2CCCCC2)CC1.[B].[B].
What is the InChIKey of CID 134886033?
The InChIKey is IPJXKLDKBFSGKP-NHOQVEDFSA-N. The full InChI is InChI=1S/C32H56P2.2B/c1-5-13-25(14-6-1)29-23-30(26-15-7-2-8-16-26)33(29)21-22-34-31(27-17-9-3-10-18-27)24-32(34)28-19-11-4-12-20-28;;/h25-32H,1-24H2;;/t29-,30-,31-,32-;;/m0../s1.
What are the key properties of CID 134886033?
CID 134886033 has a molecular weight of 524.37 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134886033 is sourced from PubChem (CID 134886033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).