2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine

C44H34N2O2P2 — CID 139920617

IUPAC2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine
SMILESCC(=NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12)C(C)=NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C44H34N2O2P2/c1-31(45-49(47,41-27-11-19-33-15-3-7-23-37(33)41)42-28-12-20-34-16-4-8-24-38(34)42)32(2)46-50(48,43-29-13-21-35-17-5-9-25-39(35)43)44-30-14-22-36-18-6-10-26-40(36)44/h3-30H,1-2H3
InChIKeyOPFNZLUXJGUBNY-UHFFFAOYSA-N
MW684.72 g/mol
LogP10.38
Rot. Bonds7

About 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine

2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine (PubChem CID 139920617) has the molecular formula C44H34N2O2P2 and a molecular weight of 684.72 g/mol. Its IUPAC name is 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine
PubChem CID139920617
Molecular FormulaC44H34N2O2P2
Molecular Weight684.72 g/mol
Exact Mass684.21
IUPAC Name2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine
SMILESCC(=NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12)C(C)=NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C44H34N2O2P2/c1-31(45-49(47,41-27-11-19-33-15-3-7-23-37(33)41)42-28-12-20-34-16-4-8-24-38(34)42)32(2)46-50(48,43-29-13-21-35-17-5-9-25-39(35)43)44-30-14-22-36-18-6-10-26-40(36)44/h3-30H,1-2H3
InChIKeyOPFNZLUXJGUBNY-UHFFFAOYSA-N
XLogP10.38
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine (CID 139920617) is 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine is CC(=NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12)C(C)=NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine?
The InChIKey is OPFNZLUXJGUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2O2P2/c1-31(45-49(47,41-27-11-19-33-15-3-7-23-37(33)41)42-28-12-20-34-16-4-8-24-38(34)42)32(2)46-50(48,43-29-13-21-35-17-5-9-25-39(35)43)44-30-14-22-36-18-6-10-26-40(36)44/h3-30H,1-2H3.
What are the key properties of 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine?
2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine has a molecular weight of 684.72 g/mol, XLogP of 10.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(dinaphthalen-1-ylphosphoryl)butane-2,3-diimine is sourced from PubChem (CID 139920617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).