[4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane

C30H49ClO2Sn — CID 23577119

IUPAC[4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(OCOC)c(C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C18H22ClO2.3C4H9.Sn/c1-20-11-21-17-3-2-15(19)7-16(17)18-8-12-4-13(9-18)6-14(5-12)10-18;3*1-3-4-2;/h3,7,12-14H,4-6,8-11H2,1H3;3*1,3-4H2,2H3;
InChIKeyYKGCJCXZFMAJSN-UHFFFAOYSA-N
MW595.88 g/mol
LogP8.85
Rot. Bonds14

About [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane

[4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane (PubChem CID 23577119) has the molecular formula C30H49ClO2Sn and a molecular weight of 595.88 g/mol. Its IUPAC name is [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane.

Molecular Properties

Compound Name[4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane
PubChem CID23577119
Molecular FormulaC30H49ClO2Sn
Molecular Weight595.88 g/mol
Exact Mass596.24
IUPAC Name[4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(OCOC)c(C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C18H22ClO2.3C4H9.Sn/c1-20-11-21-17-3-2-15(19)7-16(17)18-8-12-4-13(9-18)6-14(5-12)10-18;3*1-3-4-2;/h3,7,12-14H,4-6,8-11H2,1H3;3*1,3-4H2,2H3;
InChIKeyYKGCJCXZFMAJSN-UHFFFAOYSA-N
XLogP8.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.88
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane?
The IUPAC name of [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane (CID 23577119) is [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane.
What is the SMILES notation for [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane?
The canonical SMILES for [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane is CCCC[Sn](CCCC)(CCCC)c1cc(OCOC)c(C23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane?
The InChIKey is YKGCJCXZFMAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClO2.3C4H9.Sn/c1-20-11-21-17-3-2-15(19)7-16(17)18-8-12-4-13(9-18)6-14(5-12)10-18;3*1-3-4-2;/h3,7,12-14H,4-6,8-11H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane?
[4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane has a molecular weight of 595.88 g/mol, XLogP of 8.85, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-2-chloro-5-(methoxymethoxy)phenyl]-tributylstannane is sourced from PubChem (CID 23577119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).