(4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium

C44H73N2OPS — CID 102589152

IUPAC(4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium
SMILESCC(C)c1cccc(C(C)C)c1N1[C@@H](C(C)(C)C)[C@H](C(C)(C)C)N(c2c(C(C)C)cccc2C(C)C)[P+]1([S-])O[C@H]1C[C@H](C(C)C)CC[C@H]1C
InChIInChI=1S/C44H73N2OPS/c1-27(2)33-25-24-32(11)38(26-33)47-48(49)45(39-34(28(3)4)20-18-21-35(39)29(5)6)41(43(12,13)14)42(44(15,16)17)46(48)40-36(30(7)8)22-19-23-37(40)31(9)10/h18-23,27-33,38,41-42H,24-26H2,1-17H3/t32-,33-,38+,41-,42-/m1/s1
InChIKeyWLHIXJFLMZHGQG-VPSCHWKWSA-N
MW709.12 g/mol
LogP14.04
Rot. Bonds9

About (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium

(4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium (PubChem CID 102589152) has the molecular formula C44H73N2OPS and a molecular weight of 709.12 g/mol. Its IUPAC name is (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium.

Molecular Properties

Compound Name(4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium
PubChem CID102589152
Molecular FormulaC44H73N2OPS
Molecular Weight709.12 g/mol
Exact Mass708.52
IUPAC Name(4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium
SMILESCC(C)c1cccc(C(C)C)c1N1[C@@H](C(C)(C)C)[C@H](C(C)(C)C)N(c2c(C(C)C)cccc2C(C)C)[P+]1([S-])O[C@H]1C[C@H](C(C)C)CC[C@H]1C
InChIInChI=1S/C44H73N2OPS/c1-27(2)33-25-24-32(11)38(26-33)47-48(49)45(39-34(28(3)4)20-18-21-35(39)29(5)6)41(43(12,13)14)42(44(15,16)17)46(48)40-36(30(7)8)22-19-23-37(40)31(9)10/h18-23,27-33,38,41-42H,24-26H2,1-17H3/t32-,33-,38+,41-,42-/m1/s1
InChIKeyWLHIXJFLMZHGQG-VPSCHWKWSA-N
XLogP14.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.12
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium?
The IUPAC name of (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium (CID 102589152) is (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium.
What is the SMILES notation for (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium?
The canonical SMILES for (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium is CC(C)c1cccc(C(C)C)c1N1[C@@H](C(C)(C)C)[C@H](C(C)(C)C)N(c2c(C(C)C)cccc2C(C)C)[P+]1([S-])O[C@H]1C[C@H](C(C)C)CC[C@H]1C.
What is the InChIKey of (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium?
The InChIKey is WLHIXJFLMZHGQG-VPSCHWKWSA-N. The full InChI is InChI=1S/C44H73N2OPS/c1-27(2)33-25-24-32(11)38(26-33)47-48(49)45(39-34(28(3)4)20-18-21-35(39)29(5)6)41(43(12,13)14)42(44(15,16)17)46(48)40-36(30(7)8)22-19-23-37(40)31(9)10/h18-23,27-33,38,41-42H,24-26H2,1-17H3/t32-,33-,38+,41-,42-/m1/s1.
What are the key properties of (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium?
(4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium has a molecular weight of 709.12 g/mol, XLogP of 14.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-ditert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-2-sulfido-1,3,2-diazaphospholidin-2-ium is sourced from PubChem (CID 102589152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).