3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine

C57H58NO9P — CID 177490102

IUPAC3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine
SMILESCOCCOCCOCCOc1ccc(C2(c3ccc(OCCOCCOCCOC)cc3)C3=C(c4ccc(N(c5ccccc5)c5ccccc5)cc42)[PH+]([O-])c2cc4ccccc4cc23)cc1
InChIInChI=1S/C57H58NO9P/c1-60-27-29-62-31-33-64-35-37-66-49-22-17-44(18-23-49)57(45-19-24-50(25-20-45)67-38-36-65-34-32-63-30-28-61-2)53-41-48(58(46-13-5-3-6-14-46)47-15-7-4-8-16-47)21-26-51(53)56-55(57)52-39-42-11-9-10-12-43(42)40-54(52)68(56)59/h3-26,39-41,68H,27-38H2,1-2H3
InChIKeyBACZLRWDEDIOAJ-UHFFFAOYSA-N
MW932.06 g/mol
LogP9.77
Rot. Bonds25

About 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine

3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine (PubChem CID 177490102) has the molecular formula C57H58NO9P and a molecular weight of 932.06 g/mol. Its IUPAC name is 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine.

Molecular Properties

Compound Name3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine
PubChem CID177490102
Molecular FormulaC57H58NO9P
Molecular Weight932.06 g/mol
Exact Mass931.38
IUPAC Name3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine
SMILESCOCCOCCOCCOc1ccc(C2(c3ccc(OCCOCCOCCOC)cc3)C3=C(c4ccc(N(c5ccccc5)c5ccccc5)cc42)[PH+]([O-])c2cc4ccccc4cc23)cc1
InChIInChI=1S/C57H58NO9P/c1-60-27-29-62-31-33-64-35-37-66-49-22-17-44(18-23-49)57(45-19-24-50(25-20-45)67-38-36-65-34-32-63-30-28-61-2)53-41-48(58(46-13-5-3-6-14-46)47-15-7-4-8-16-47)21-26-51(53)56-55(57)52-39-42-11-9-10-12-43(42)40-54(52)68(56)59/h3-26,39-41,68H,27-38H2,1-2H3
InChIKeyBACZLRWDEDIOAJ-UHFFFAOYSA-N
XLogP9.77
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.06
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,2-N,7-N,7-N-tetrakis[4-(2-methoxyethoxy)phenyl]-9,9-diphenylfluorene-2,7-diamine
CID 139762391
2-[2-[4-[2-(3-benzoylnaphthalen-2-yl)-1-[4-[2-[2-[6,8-bis(sulfanyl)octanoyloxy]ethoxy]ethoxy]phenyl]-3-methyl-6-(N-phenylanilino)inden-1-yl]phenoxy]ethoxy]ethyl 6,8-bis(sulfanyl)octanoate
CID 167021254
9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine
CID 146516723
2-N,7-N-bis(4-butoxyphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 161284315
4-methoxy-N-[4-[3-[4-(N-(4-methoxyphenyl)anilino)phenoxy]propoxy]phenyl]-N-phenylaniline
CID 18996741
N-[4-[4-(N-[9,9-bis(4-prop-2-enoxyphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-N-phenyl-9,9-bis(4-prop-2-enoxyphenyl)fluoren-2-amine
CID 146517121
9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]-3-fluoroanilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-(3-fluorophenyl)fluoren-2-amine
CID 167019631
N-(4-butoxyphenyl)-4-methoxy-N-phenylaniline
CID 18996772
N-(3,4-difluorophenyl)-9-[4-(2-ethoxyethoxy)phenyl]-N-[4-[4-(N-[9-[4-(2-ethoxyethoxy)phenyl]-9-(4-prop-2-enoxyphenyl)fluoren-2-yl]-3,4-difluoroanilino)phenyl]phenyl]-9-(4-prop-2-enoxyphenyl)fluoren-2-amine
CID 167020089
11-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-N,N,11-triphenylbenzo[b]fluoren-2-amine
CID 118145932
9-(4-methylphenyl)-9-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-yl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 58795280
N-(9,9-diphenylfluoren-2-yl)-N-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-amine
CID 134193981

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine?
The IUPAC name of 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine (CID 177490102) is 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine.
What is the SMILES notation for 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine?
The canonical SMILES for 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine is COCCOCCOCCOc1ccc(C2(c3ccc(OCCOCCOCCOC)cc3)C3=C(c4ccc(N(c5ccccc5)c5ccccc5)cc42)[PH+]([O-])c2cc4ccccc4cc23)cc1.
What is the InChIKey of 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine?
The InChIKey is BACZLRWDEDIOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58NO9P/c1-60-27-29-62-31-33-64-35-37-66-49-22-17-44(18-23-49)57(45-19-24-50(25-20-45)67-38-36-65-34-32-63-30-28-61-2)53-41-48(58(46-13-5-3-6-14-46)47-15-7-4-8-16-47)21-26-51(53)56-55(57)52-39-42-11-9-10-12-43(42)40-54(52)68(56)59/h3-26,39-41,68H,27-38H2,1-2H3.
What are the key properties of 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine?
3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine has a molecular weight of 932.06 g/mol, XLogP of 9.77, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-11-oxido-N,N-diphenyl-11-phosphoniapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaen-6-amine is sourced from PubChem (CID 177490102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).