1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine

C20H30N4P2S2 — CID 15518969

IUPAC1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine
SMILESCC(C)(C)N1[P@](=S)(Nc2ccccc2)N(C(C)(C)C)[P@]1(=S)Nc1ccccc1
InChIInChI=1S/C20H30N4P2S2/c1-19(2,3)23-25(27,21-17-13-9-7-10-14-17)24(20(4,5)6)26(23,28)22-18-15-11-8-12-16-18/h7-16H,1-6H3,(H,21,27)(H,22,28)/t25-,26+
InChIKeyLKLRKNZCFLFLNB-WMPKNSHKSA-N
MW452.57 g/mol
LogP6.87
Rot. Bonds4

About 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine

1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine (PubChem CID 15518969) has the molecular formula C20H30N4P2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine.

Molecular Properties

Compound Name1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine
PubChem CID15518969
Molecular FormulaC20H30N4P2S2
Molecular Weight452.57 g/mol
Exact Mass452.14
IUPAC Name1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine
SMILESCC(C)(C)N1[P@](=S)(Nc2ccccc2)N(C(C)(C)C)[P@]1(=S)Nc1ccccc1
InChIInChI=1S/C20H30N4P2S2/c1-19(2,3)23-25(27,21-17-13-9-7-10-14-17)24(20(4,5)6)26(23,28)22-18-15-11-8-12-16-18/h7-16H,1-6H3,(H,21,27)(H,22,28)/t25-,26+
InChIKeyLKLRKNZCFLFLNB-WMPKNSHKSA-N
XLogP6.87
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine?
The IUPAC name of 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine (CID 15518969) is 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine.
What is the SMILES notation for 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine?
The canonical SMILES for 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine is CC(C)(C)N1[P@](=S)(Nc2ccccc2)N(C(C)(C)C)[P@]1(=S)Nc1ccccc1.
What is the InChIKey of 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine?
The InChIKey is LKLRKNZCFLFLNB-WMPKNSHKSA-N. The full InChI is InChI=1S/C20H30N4P2S2/c1-19(2,3)23-25(27,21-17-13-9-7-10-14-17)24(20(4,5)6)26(23,28)22-18-15-11-8-12-16-18/h7-16H,1-6H3,(H,21,27)(H,22,28)/t25-,26+.
What are the key properties of 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine?
1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine has a molecular weight of 452.57 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-N,4-N-diphenyl-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-diazadiphosphetidine-2,4-diamine is sourced from PubChem (CID 15518969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).