N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline

C55H39N2OP — CID 145313792

IUPACN-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline
SMILESC=CC1=C(/C=C\N(c2ccccc2)c2ccc(-c3ccccc3)cc2)P(=O)(c2ccccc2)c2ccccc2C12c1ccccc1-n1c3ccccc3c3cccc2c31
InChIInChI=1S/C55H39N2OP/c1-2-46-53(37-38-56(41-21-8-4-9-22-41)42-35-33-40(34-36-42)39-19-6-3-7-20-39)59(58,43-23-10-5-11-24-43)52-32-17-14-28-48(52)55(46)47-27-13-16-31-51(47)57-50-30-15-12-25-44(50)45-26-18-29-49(55)54(45)57/h2-38H,1H2/b38-37-
InChIKeyWSZNOKXLYKGTNT-DTTHWBISSA-N
MW774.90 g/mol
LogP13.22
Rot. Bonds7

About N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline

N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline (PubChem CID 145313792) has the molecular formula C55H39N2OP and a molecular weight of 774.90 g/mol. Its IUPAC name is N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline
PubChem CID145313792
Molecular FormulaC55H39N2OP
Molecular Weight774.90 g/mol
Exact Mass774.28
IUPAC NameN-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline
SMILESC=CC1=C(/C=C\N(c2ccccc2)c2ccc(-c3ccccc3)cc2)P(=O)(c2ccccc2)c2ccccc2C12c1ccccc1-n1c3ccccc3c3cccc2c31
InChIInChI=1S/C55H39N2OP/c1-2-46-53(37-38-56(41-21-8-4-9-22-41)42-35-33-40(34-36-42)39-19-6-3-7-20-39)59(58,43-23-10-5-11-24-43)52-32-17-14-28-48(52)55(46)47-27-13-16-31-51(47)57-50-30-15-12-25-44(50)45-26-18-29-49(55)54(45)57/h2-38H,1H2/b38-37-
InChIKeyWSZNOKXLYKGTNT-DTTHWBISSA-N
XLogP13.22
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.90
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline with MolForge

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Related Compounds

5'-phenyl-3'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide
CID 135140361
3'-[(1Z)-buta-1,3-dienyl]-7'-(4,6-diphenylpyrimidin-2-yl)-2'-methyl-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline] 1'-oxide
CID 135144199
N-(9,9-dimethylfluoren-2-yl)-5'-oxo-5'-phenyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-amine
CID 135140103
3'-bromo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide;4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-3'-yl)-N,N-diphenylaniline;[4-(N-phenylanilino)phenyl]boronic acid
CID 158859484
4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)benzonitrile
CID 135140088
5'-phenyl-2'-(9-phenylcarbazol-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide
CID 135140078
2'-naphthalen-1-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide
CID 135140069
2'-dibenzofuran-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] 5'-oxide
CID 135140085
N,4-diphenyl-N-(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-ylmethyl)aniline
CID 140910431
N-phenyl-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-1'-amine
CID 135293653
N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 135168601
N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 135166479

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline?
The IUPAC name of N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline (CID 145313792) is N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline is C=CC1=C(/C=C\N(c2ccccc2)c2ccc(-c3ccccc3)cc2)P(=O)(c2ccccc2)c2ccccc2C12c1ccccc1-n1c3ccccc3c3cccc2c31.
What is the InChIKey of N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline?
The InChIKey is WSZNOKXLYKGTNT-DTTHWBISSA-N. The full InChI is InChI=1S/C55H39N2OP/c1-2-46-53(37-38-56(41-21-8-4-9-22-41)42-35-33-40(34-36-42)39-19-6-3-7-20-39)59(58,43-23-10-5-11-24-43)52-32-17-14-28-48(52)55(46)47-27-13-16-31-51(47)57-50-30-15-12-25-44(50)45-26-18-29-49(55)54(45)57/h2-38H,1H2/b38-37-.
What are the key properties of N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline?
N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline has a molecular weight of 774.90 g/mol, XLogP of 13.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(3'-ethenyl-1'-oxo-1'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,4'-phosphinoline]-2'-yl)ethenyl]-N,4-diphenylaniline is sourced from PubChem (CID 145313792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).