(15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide

C54H42N2O2P2 — CID 11814772

IUPAC(15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
SMILESO=C(Nc1ccccc1P(c1ccccc1)c1ccccc1)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H42N2O2P2/c57-53(55-45-33-17-19-35-47(45)59(37-21-5-1-6-22-37)38-23-7-2-8-24-38)51-49-41-29-13-15-31-43(41)50(44-32-16-14-30-42(44)49)52(51)54(58)56-46-34-18-20-36-48(46)60(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-36,49-52H,(H,55,57)(H,56,58)/t49?,50?,51-,52-/m1/s1
InChIKeyJEZKFQJLLYZLOP-VSTSRGMYSA-N
MW812.89 g/mol
LogP9.30
Rot. Bonds10

About (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide

(15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide (PubChem CID 11814772) has the molecular formula C54H42N2O2P2 and a molecular weight of 812.89 g/mol. Its IUPAC name is (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide.

Molecular Properties

Compound Name(15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
PubChem CID11814772
Molecular FormulaC54H42N2O2P2
Molecular Weight812.89 g/mol
Exact Mass812.27
IUPAC Name(15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide
SMILESO=C(Nc1ccccc1P(c1ccccc1)c1ccccc1)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H42N2O2P2/c57-53(55-45-33-17-19-35-47(45)59(37-21-5-1-6-22-37)38-23-7-2-8-24-38)51-49-41-29-13-15-31-43(41)50(44-32-16-14-30-42(44)49)52(51)54(58)56-46-34-18-20-36-48(46)60(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-36,49-52H,(H,55,57)(H,56,58)/t49?,50?,51-,52-/m1/s1
InChIKeyJEZKFQJLLYZLOP-VSTSRGMYSA-N
XLogP9.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.89
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide with MolForge

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Related Compounds

2-diphenylphosphanyl-N-[2-[(2-diphenylphosphanylbenzoyl)amino]phenyl]benzamide
CID 5242066
tert-butyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-phenylphosphanyl]phenyl]carbamate
CID 11179384
(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1107913
acetic acid;triphenylphosphane;hydrochloride
CID 87530977
propan-2-one;triphenylphosphane;hydrate
CID 118484852
N-(2-diphenylphosphanylphenyl)-N'-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide
CID 132582428
acetic acid;cyclopentane;ruthenium(1+);triphenylphosphane
CID 23229150
(3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea
CID 177451514
(15S,16S)-N-phenyl-16-propyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1238678
16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2838145
copper(1+);tris(triphenylphosphane);acetate
CID 56954258
palladium(2+);triphenylphosphane;diacetate
CID 11554889

Frequently Asked Questions

What is the IUPAC name of (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide?
The IUPAC name of (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide (CID 11814772) is (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide.
What is the SMILES notation for (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide?
The canonical SMILES for (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide is O=C(Nc1ccccc1P(c1ccccc1)c1ccccc1)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide?
The InChIKey is JEZKFQJLLYZLOP-VSTSRGMYSA-N. The full InChI is InChI=1S/C54H42N2O2P2/c57-53(55-45-33-17-19-35-47(45)59(37-21-5-1-6-22-37)38-23-7-2-8-24-38)51-49-41-29-13-15-31-43(41)50(44-32-16-14-30-42(44)49)52(51)54(58)56-46-34-18-20-36-48(46)60(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-36,49-52H,(H,55,57)(H,56,58)/t49?,50?,51-,52-/m1/s1.
What are the key properties of (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide?
(15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide has a molecular weight of 812.89 g/mol, XLogP of 9.30, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,16R)-15-N,16-N-bis(2-diphenylphosphanylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxamide is sourced from PubChem (CID 11814772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).