trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane

C41H57O3P — CID 67788223

IUPACtrihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c2cc(C3(P(O)(O)(O)c4ccc5ccccc5c4)CCCCC3)c(C(C)(C)CC)cc2c1
InChIInChI=1S/C41H57O3P/c1-10-38(4,5)32-24-31-26-36(40(8,9)12-3)37(28-34(31)35(27-32)39(6,7)11-2)41(22-16-13-17-23-41)45(42,43,44)33-21-20-29-18-14-15-19-30(29)25-33/h14-15,18-21,24-28,42-44H,10-13,16-17,22-23H2,1-9H3
InChIKeyNKPLOWDCNAVKBD-UHFFFAOYSA-N
MW628.88 g/mol
LogP10.82
Rot. Bonds9

About trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane

trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane (PubChem CID 67788223) has the molecular formula C41H57O3P and a molecular weight of 628.88 g/mol. Its IUPAC name is trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane.

Molecular Properties

Compound Nametrihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane
PubChem CID67788223
Molecular FormulaC41H57O3P
Molecular Weight628.88 g/mol
Exact Mass628.40
IUPAC Nametrihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c2cc(C3(P(O)(O)(O)c4ccc5ccccc5c4)CCCCC3)c(C(C)(C)CC)cc2c1
InChIInChI=1S/C41H57O3P/c1-10-38(4,5)32-24-31-26-36(40(8,9)12-3)37(28-34(31)35(27-32)39(6,7)11-2)41(22-16-13-17-23-41)45(42,43,44)33-21-20-29-18-14-15-19-30(29)25-33/h14-15,18-21,24-28,42-44H,10-13,16-17,22-23H2,1-9H3
InChIKeyNKPLOWDCNAVKBD-UHFFFAOYSA-N
XLogP10.82
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane?
The IUPAC name of trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane (CID 67788223) is trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane.
What is the SMILES notation for trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane?
The canonical SMILES for trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane is CCC(C)(C)c1cc(C(C)(C)CC)c2cc(C3(P(O)(O)(O)c4ccc5ccccc5c4)CCCCC3)c(C(C)(C)CC)cc2c1.
What is the InChIKey of trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane?
The InChIKey is NKPLOWDCNAVKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57O3P/c1-10-38(4,5)32-24-31-26-36(40(8,9)12-3)37(28-34(31)35(27-32)39(6,7)11-2)41(22-16-13-17-23-41)45(42,43,44)33-21-20-29-18-14-15-19-30(29)25-33/h14-15,18-21,24-28,42-44H,10-13,16-17,22-23H2,1-9H3.
What are the key properties of trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane?
trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane has a molecular weight of 628.88 g/mol, XLogP of 10.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-naphthalen-2-yl-[1-[3,6,8-tris(2-methylbutan-2-yl)naphthalen-2-yl]cyclohexyl]-λ5-phosphane is sourced from PubChem (CID 67788223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).