dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane

C47H73Cl2N2P — CID 142686092

IUPACdicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane
SMILESCCCC[C@H]1[C@H](CCCC)N(c2c(C)cc(C)cc2C)C(=P(C2CCCCC2)(C2CCCCC2)C2CCC(Cl)(Cl)CC2)N1c1c(C)cc(C)cc1C
InChIInChI=1S/C47H73Cl2N2P/c1-9-11-23-42-43(24-12-10-2)51(45-37(7)31-34(4)32-38(45)8)46(50(42)44-35(5)29-33(3)30-36(44)6)52(39-19-15-13-16-20-39,40-21-17-14-18-22-40)41-25-27-47(48,49)28-26-41/h29-32,39-43H,9-28H2,1-8H3/t42-,43-/m0/s1
InChIKeyYIZIEHIUJGPJAW-MJPWBCPGSA-N
MW768.00 g/mol
LogP14.87
Rot. Bonds11

About dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane

dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane (PubChem CID 142686092) has the molecular formula C47H73Cl2N2P and a molecular weight of 768.00 g/mol. Its IUPAC name is dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane.

Molecular Properties

Compound Namedicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane
PubChem CID142686092
Molecular FormulaC47H73Cl2N2P
Molecular Weight768.00 g/mol
Exact Mass766.49
IUPAC Namedicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane
SMILESCCCC[C@H]1[C@H](CCCC)N(c2c(C)cc(C)cc2C)C(=P(C2CCCCC2)(C2CCCCC2)C2CCC(Cl)(Cl)CC2)N1c1c(C)cc(C)cc1C
InChIInChI=1S/C47H73Cl2N2P/c1-9-11-23-42-43(24-12-10-2)51(45-37(7)31-34(4)32-38(45)8)46(50(42)44-35(5)29-33(3)30-36(44)6)52(39-19-15-13-16-20-39,40-21-17-14-18-22-40)41-25-27-47(48,49)28-26-41/h29-32,39-43H,9-28H2,1-8H3/t42-,43-/m0/s1
InChIKeyYIZIEHIUJGPJAW-MJPWBCPGSA-N
XLogP14.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.00
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane?
The IUPAC name of dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane (CID 142686092) is dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane.
What is the SMILES notation for dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane?
The canonical SMILES for dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane is CCCC[C@H]1[C@H](CCCC)N(c2c(C)cc(C)cc2C)C(=P(C2CCCCC2)(C2CCCCC2)C2CCC(Cl)(Cl)CC2)N1c1c(C)cc(C)cc1C.
What is the InChIKey of dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane?
The InChIKey is YIZIEHIUJGPJAW-MJPWBCPGSA-N. The full InChI is InChI=1S/C47H73Cl2N2P/c1-9-11-23-42-43(24-12-10-2)51(45-37(7)31-34(4)32-38(45)8)46(50(42)44-35(5)29-33(3)30-36(44)6)52(39-19-15-13-16-20-39,40-21-17-14-18-22-40)41-25-27-47(48,49)28-26-41/h29-32,39-43H,9-28H2,1-8H3/t42-,43-/m0/s1.
What are the key properties of dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane?
dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane has a molecular weight of 768.00 g/mol, XLogP of 14.87, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane is sourced from PubChem (CID 142686092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).