[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane

C56H53N2O2P+2 — CID 159269311

IUPAC[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane
SMILESCc1ccc(CCCCc2cc(C)c3c(c2)C=[N+]2c4ccccc4[N+]4=Cc5cc(CCCCc6ccc(P(c7ccccc7)c7ccccc7)cc6)cc(C)c5OC24O3)cc1
InChIInChI=1S/C56H53N2O2P/c1-40-26-28-43(29-27-40)16-10-12-18-45-34-41(2)54-47(36-45)38-57-52-24-14-15-25-53(52)58-39-48-37-46(35-42(3)55(48)60-56(57,58)59-54)19-13-11-17-44-30-32-51(33-31-44)61(49-20-6-4-7-21-49)50-22-8-5-9-23-50/h4-9,14-15,20-39H,10-13,16-19H2,1-3H3/q+2
InChIKeyRTAXUYHGWMNXFV-UHFFFAOYSA-N
MW817.03 g/mol
LogP11.44
Rot. Bonds13

About [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane

[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane (PubChem CID 159269311) has the molecular formula C56H53N2O2P+2 and a molecular weight of 817.03 g/mol. Its IUPAC name is [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane
PubChem CID159269311
Molecular FormulaC56H53N2O2P+2
Molecular Weight817.03 g/mol
Exact Mass816.38
IUPAC Name[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane
SMILESCc1ccc(CCCCc2cc(C)c3c(c2)C=[N+]2c4ccccc4[N+]4=Cc5cc(CCCCc6ccc(P(c7ccccc7)c7ccccc7)cc6)cc(C)c5OC24O3)cc1
InChIInChI=1S/C56H53N2O2P/c1-40-26-28-43(29-27-40)16-10-12-18-45-34-41(2)54-47(36-45)38-57-52-24-14-15-25-53(52)58-39-48-37-46(35-42(3)55(48)60-56(57,58)59-54)19-13-11-17-44-30-32-51(33-31-44)61(49-20-6-4-7-21-49)50-22-8-5-9-23-50/h4-9,14-15,20-39H,10-13,16-19H2,1-3H3/q+2
InChIKeyRTAXUYHGWMNXFV-UHFFFAOYSA-N
XLogP11.44
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.03
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane 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

4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 146980431
6,21-bis(4-imidazol-1-ylbutyl)-4,23-dimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 161101320
(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
triphenyl-[4-(4,12,12,19-tetramethyl-17-pentyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)butyl]arsanium
CID 147078688
4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene
CID 58320185
5-(4-diphenylphosphanylphenyl)pentanal
CID 12013218
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1,2-dimethyl-4-(6-phenylhexyl)benzene
CID 123294821
1-hexyl-4-methylbenzene;toluene
CID 173071388
4-(4-methylphenyl)butan-1-ol;toluene
CID 70134596
4-(4-diphenylphosphanylphenyl)butanoic acid
CID 19809583
diphenyl-[9-(2,4,6-trimethylphenyl)nonyl]phosphane;hydrate
CID 172851260

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane?
The IUPAC name of [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane (CID 159269311) is [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane.
What is the SMILES notation for [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane?
The canonical SMILES for [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane is Cc1ccc(CCCCc2cc(C)c3c(c2)C=[N+]2c4ccccc4[N+]4=Cc5cc(CCCCc6ccc(P(c7ccccc7)c7ccccc7)cc6)cc(C)c5OC24O3)cc1.
What is the InChIKey of [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane?
The InChIKey is RTAXUYHGWMNXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N2O2P/c1-40-26-28-43(29-27-40)16-10-12-18-45-34-41(2)54-47(36-45)38-57-52-24-14-15-25-53(52)58-39-48-37-46(35-42(3)55(48)60-56(57,58)59-54)19-13-11-17-44-30-32-51(33-31-44)61(49-20-6-4-7-21-49)50-22-8-5-9-23-50/h4-9,14-15,20-39H,10-13,16-19H2,1-3H3/q+2.
What are the key properties of [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane?
[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane has a molecular weight of 817.03 g/mol, XLogP of 11.44, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane is sourced from PubChem (CID 159269311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).