[2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine

C84H112Cl2N2O2P2Ru — CID 25209234

IUPAC[2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine
SMILESCOc1cccc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(OC)cccc1P(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl[Ru]Cl.N[C@H](c1ccccc1)[C@H](N)c1ccccc1
InChIInChI=1S/C70H96O2P2.C14H16N2.2ClH.Ru/c1-63(2,3)45-33-46(64(4,5)6)38-53(37-45)73(54-39-47(65(7,8)9)34-48(40-54)66(10,11)12)59-31-27-29-57(71-25)61(59)62-58(72-26)30-28-32-60(62)74(55-41-49(67(13,14)15)35-50(42-55)68(16,17)18)56-43-51(69(19,20)21)36-52(44-56)70(22,23)24;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h27-44H,1-26H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.1.../s1
InChIKeyKSZAGYAAVXPKDB-ODQAEMFESA-L
MW1415.76 g/mol
LogP21.03
Rot. Bonds12

About [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine

[2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine (PubChem CID 25209234) has the molecular formula C84H112Cl2N2O2P2Ru and a molecular weight of 1415.76 g/mol. Its IUPAC name is [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine.

Molecular Properties

Compound Name[2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine
PubChem CID25209234
Molecular FormulaC84H112Cl2N2O2P2Ru
Molecular Weight1415.76 g/mol
Exact Mass1414.66
IUPAC Name[2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine
SMILESCOc1cccc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(OC)cccc1P(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl[Ru]Cl.N[C@H](c1ccccc1)[C@H](N)c1ccccc1
InChIInChI=1S/C70H96O2P2.C14H16N2.2ClH.Ru/c1-63(2,3)45-33-46(64(4,5)6)38-53(37-45)73(54-39-47(65(7,8)9)34-48(40-54)66(10,11)12)59-31-27-29-57(71-25)61(59)62-58(72-26)30-28-32-60(62)74(55-41-49(67(13,14)15)35-50(42-55)68(16,17)18)56-43-51(69(19,20)21)36-52(44-56)70(22,23)24;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h27-44H,1-26H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.1.../s1
InChIKeyKSZAGYAAVXPKDB-ODQAEMFESA-L
XLogP21.03
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001415.76
LogP ≤ 521.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine?
The IUPAC name of [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine (CID 25209234) is [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine.
What is the SMILES notation for [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine?
The canonical SMILES for [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine is COc1cccc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(OC)cccc1P(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl[Ru]Cl.N[C@H](c1ccccc1)[C@H](N)c1ccccc1.
What is the InChIKey of [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine?
The InChIKey is KSZAGYAAVXPKDB-ODQAEMFESA-L. The full InChI is InChI=1S/C70H96O2P2.C14H16N2.2ClH.Ru/c1-63(2,3)45-33-46(64(4,5)6)38-53(37-45)73(54-39-47(65(7,8)9)34-48(40-54)66(10,11)12)59-31-27-29-57(71-25)61(59)62-58(72-26)30-28-32-60(62)74(55-41-49(67(13,14)15)35-50(42-55)68(16,17)18)56-43-51(69(19,20)21)36-52(44-56)70(22,23)24;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h27-44H,1-26H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.1.../s1.
What are the key properties of [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine?
[2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine has a molecular weight of 1415.76 g/mol, XLogP of 21.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(3,5-ditert-butylphenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphane;dichlororuthenium;(1R,2R)-1,2-diphenylethane-1,2-diamine is sourced from PubChem (CID 25209234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).