N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine

C44H58N4O2P2 — CID 139037946

IUPACN-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(C(C)C)[P@](=O)(c1ccccc1)c1ccccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccc1[P@@](=O)(c1ccccc1)N(C(C)C)C(C)C
InChIInChI=1S/C44H58N4O2P2/c1-33(2)47(34(3)4)51(49,39-23-11-9-12-24-39)43-29-19-15-21-37(43)31-45-41-27-17-18-28-42(41)46-32-38-22-16-20-30-44(38)52(50,40-25-13-10-14-26-40)48(35(5)6)36(7)8/h9-16,19-26,29-36,41-42H,17-18,27-28H2,1-8H3/b45-31+,46-32+/t41-,42-,51+,52+/m1/s1
InChIKeyXEBPEHHECZSZEM-FZPVDANNSA-N
MW736.92 g/mol
LogP9.23
Rot. Bonds14

About N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine

N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine (PubChem CID 139037946) has the molecular formula C44H58N4O2P2 and a molecular weight of 736.92 g/mol. Its IUPAC name is N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine
PubChem CID139037946
Molecular FormulaC44H58N4O2P2
Molecular Weight736.92 g/mol
Exact Mass736.40
IUPAC NameN-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(C(C)C)[P@](=O)(c1ccccc1)c1ccccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccc1[P@@](=O)(c1ccccc1)N(C(C)C)C(C)C
InChIInChI=1S/C44H58N4O2P2/c1-33(2)47(34(3)4)51(49,39-23-11-9-12-24-39)43-29-19-15-21-37(43)31-45-41-27-17-18-28-42(41)46-32-38-22-16-20-30-44(38)52(50,40-25-13-10-14-26-40)48(35(5)6)36(7)8/h9-16,19-26,29-36,41-42H,17-18,27-28H2,1-8H3/b45-31+,46-32+/t41-,42-,51+,52+/m1/s1
InChIKeyXEBPEHHECZSZEM-FZPVDANNSA-N
XLogP9.23
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine (CID 139037946) is N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine is CC(C)N(C(C)C)[P@](=O)(c1ccccc1)c1ccccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccc1[P@@](=O)(c1ccccc1)N(C(C)C)C(C)C.
What is the InChIKey of N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine?
The InChIKey is XEBPEHHECZSZEM-FZPVDANNSA-N. The full InChI is InChI=1S/C44H58N4O2P2/c1-33(2)47(34(3)4)51(49,39-23-11-9-12-24-39)43-29-19-15-21-37(43)31-45-41-27-17-18-28-42(41)46-32-38-22-16-20-30-44(38)52(50,40-25-13-10-14-26-40)48(35(5)6)36(7)8/h9-16,19-26,29-36,41-42H,17-18,27-28H2,1-8H3/b45-31+,46-32+/t41-,42-,51+,52+/m1/s1.
What are the key properties of N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine?
N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine has a molecular weight of 736.92 g/mol, XLogP of 9.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[(1R,2R)-2-[[2-[[di(propan-2-yl)amino]-phenylphosphoryl]phenyl]methylideneamino]cyclohexyl]iminomethyl]phenyl]-phenylphosphoryl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 139037946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).