(15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane

C40H68O2P2 — CID 135083391

IUPAC(15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane
SMILESO=P(C1CCCCC1)(C1CCCCC1)[C@H]1C2C3CCCCC3C(C3CCCCC32)[C@@H]1P(=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C40H68O2P2/c41-43(29-17-5-1-6-18-29,30-19-7-2-8-20-30)39-37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(39)44(42,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h29-40H,1-28H2/t33?,34?,35?,36?,37?,38?,39-,40-/m0/s1
InChIKeyLQWDFYHOWSEZCH-FSOCDGORSA-N
MW642.93 g/mol
LogP12.65
Rot. Bonds6

About (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane

(15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane (PubChem CID 135083391) has the molecular formula C40H68O2P2 and a molecular weight of 642.93 g/mol. Its IUPAC name is (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane.

Molecular Properties

Compound Name(15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane
PubChem CID135083391
Molecular FormulaC40H68O2P2
Molecular Weight642.93 g/mol
Exact Mass642.47
IUPAC Name(15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane
SMILESO=P(C1CCCCC1)(C1CCCCC1)[C@H]1C2C3CCCCC3C(C3CCCCC32)[C@@H]1P(=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C40H68O2P2/c41-43(29-17-5-1-6-18-29,30-19-7-2-8-20-30)39-37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(39)44(42,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h29-40H,1-28H2/t33?,34?,35?,36?,37?,38?,39-,40-/m0/s1
InChIKeyLQWDFYHOWSEZCH-FSOCDGORSA-N
XLogP12.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane?
The IUPAC name of (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane (CID 135083391) is (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane.
What is the SMILES notation for (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane?
The canonical SMILES for (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane is O=P(C1CCCCC1)(C1CCCCC1)[C@H]1C2C3CCCCC3C(C3CCCCC32)[C@@H]1P(=O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane?
The InChIKey is LQWDFYHOWSEZCH-FSOCDGORSA-N. The full InChI is InChI=1S/C40H68O2P2/c41-43(29-17-5-1-6-18-29,30-19-7-2-8-20-30)39-37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(39)44(42,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h29-40H,1-28H2/t33?,34?,35?,36?,37?,38?,39-,40-/m0/s1.
What are the key properties of (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane?
(15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane has a molecular weight of 642.93 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-15,16-bis(dicyclohexylphosphoryl)tetracyclo[6.6.2.02,7.09,14]hexadecane is sourced from PubChem (CID 135083391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).