(5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane

C20H28Br2ClOP — CID 129430715

IUPAC(5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane
SMILESO=P(Cl)(C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H28Br2ClOP/c21-17-3-13-1-14(4-17)8-19(7-13,11-17)25(23,24)20-9-15-2-16(10-20)6-18(22,5-15)12-20/h13-16H,1-12H2/t13-,14-,15-,16-,17?,18?,19?,20?,25?/m0/s1
InChIKeyJIHPPJSLRGZYDH-CQQAPZHSSA-N
MW510.68 g/mol
LogP7.48
Rot. Bonds2

About (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane

(5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane (PubChem CID 129430715) has the molecular formula C20H28Br2ClOP and a molecular weight of 510.68 g/mol. Its IUPAC name is (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane.

Molecular Properties

Compound Name(5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane
PubChem CID129430715
Molecular FormulaC20H28Br2ClOP
Molecular Weight510.68 g/mol
Exact Mass507.99
IUPAC Name(5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane
SMILESO=P(Cl)(C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H28Br2ClOP/c21-17-3-13-1-14(4-17)8-19(7-13,11-17)25(23,24)20-9-15-2-16(10-20)6-18(22,5-15)12-20/h13-16H,1-12H2/t13-,14-,15-,16-,17?,18?,19?,20?,25?/m0/s1
InChIKeyJIHPPJSLRGZYDH-CQQAPZHSSA-N
XLogP7.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid
CID 98392358
(5S,7R)-3-bromoadamantan-1-amine
CID 97466147
N-(3-bromo-1-adamantyl)nitramide
CID 15877758
1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
CID 158364084
3-(3-bromo-1-adamantyl)propanoic acid
CID 2802822
1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane
CID 157458971
3-(3-bromo-1-adamantyl)propanoate
CID 3354667
(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
CID 5120362
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
3-bromoadamantane-1-carboximidamide
CID 18373591
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane?
The IUPAC name of (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane (CID 129430715) is (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane.
What is the SMILES notation for (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane?
The canonical SMILES for (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane is O=P(Cl)(C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane?
The InChIKey is JIHPPJSLRGZYDH-CQQAPZHSSA-N. The full InChI is InChI=1S/C20H28Br2ClOP/c21-17-3-13-1-14(4-17)8-19(7-13,11-17)25(23,24)20-9-15-2-16(10-20)6-18(22,5-15)12-20/h13-16H,1-12H2/t13-,14-,15-,16-,17?,18?,19?,20?,25?/m0/s1.
What are the key properties of (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane?
(5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane has a molecular weight of 510.68 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane is sourced from PubChem (CID 129430715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).