1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane

C60H73NP2 — CID 144514415

IUPAC1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane
SMILESC1CC2CN2C1.C1CCCCCCC1.Cc1cc(C)cc(P(CC2CC3CCC4C[C@@H](P(c5cccc6ccccc56)c5cccc6ccccc56)C42C3)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C47H48P2.C8H16.C5H9N/c1-31-21-32(2)24-40(23-31)48(41-25-33(3)22-34(4)26-41)30-39-27-35-19-20-38-28-46(47(38,39)29-35)49(44-17-9-13-36-11-5-7-15-42(36)44)45-18-10-14-37-12-6-8-16-43(37)45;1-2-4-6-8-7-5-3-1;1-2-5-4-6(5)3-1/h5-18,21-26,35,38-39,46H,19-20,27-30H2,1-4H3;1-8H2;5H,1-4H2/t35?,38?,39?,46-,47?;;/m1../s1
InChIKeyVHTFOMXWJILDNJ-BNCUPHAPSA-N
MW870.20 g/mol
LogP14.57
Rot. Bonds7

About 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane

1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane (PubChem CID 144514415) has the molecular formula C60H73NP2 and a molecular weight of 870.20 g/mol. Its IUPAC name is 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane.

Molecular Properties

Compound Name1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane
PubChem CID144514415
Molecular FormulaC60H73NP2
Molecular Weight870.20 g/mol
Exact Mass869.52
IUPAC Name1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane
SMILESC1CC2CN2C1.C1CCCCCCC1.Cc1cc(C)cc(P(CC2CC3CCC4C[C@@H](P(c5cccc6ccccc56)c5cccc6ccccc56)C42C3)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C47H48P2.C8H16.C5H9N/c1-31-21-32(2)24-40(23-31)48(41-25-33(3)22-34(4)26-41)30-39-27-35-19-20-38-28-46(47(38,39)29-35)49(44-17-9-13-36-11-5-7-15-42(36)44)45-18-10-14-37-12-6-8-16-43(37)45;1-2-4-6-8-7-5-3-1;1-2-5-4-6(5)3-1/h5-18,21-26,35,38-39,46H,19-20,27-30H2,1-4H3;1-8H2;5H,1-4H2/t35?,38?,39?,46-,47?;;/m1../s1
InChIKeyVHTFOMXWJILDNJ-BNCUPHAPSA-N
XLogP14.57
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.20
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane?
The IUPAC name of 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane (CID 144514415) is 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane.
What is the SMILES notation for 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane?
The canonical SMILES for 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane is C1CC2CN2C1.C1CCCCCCC1.Cc1cc(C)cc(P(CC2CC3CCC4C[C@@H](P(c5cccc6ccccc56)c5cccc6ccccc56)C42C3)c2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane?
The InChIKey is VHTFOMXWJILDNJ-BNCUPHAPSA-N. The full InChI is InChI=1S/C47H48P2.C8H16.C5H9N/c1-31-21-32(2)24-40(23-31)48(41-25-33(3)22-34(4)26-41)30-39-27-35-19-20-38-28-46(47(38,39)29-35)49(44-17-9-13-36-11-5-7-15-42(36)44)45-18-10-14-37-12-6-8-16-43(37)45;1-2-4-6-8-7-5-3-1;1-2-5-4-6(5)3-1/h5-18,21-26,35,38-39,46H,19-20,27-30H2,1-4H3;1-8H2;5H,1-4H2/t35?,38?,39?,46-,47?;;/m1../s1.
What are the key properties of 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane?
1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane has a molecular weight of 870.20 g/mol, XLogP of 14.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.1.0]hexane;bis(3,5-dimethylphenyl)-[[(2R)-2-dinaphthalen-1-ylphosphanyl-9-tricyclo[5.2.1.01,4]decanyl]methyl]phosphane;cyclooctane is sourced from PubChem (CID 144514415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).