13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene

C52H55N2Si+ — CID 158277276

IUPAC13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
SMILESC=CCN1CCCc2cc3c(cc21)[Si](C)(C)c1cc2c(cc1=C3c1cc(-c3ccc4c(CC)c5ccccc5c(CC)c4c3)ccc1C)CCC[N+]=2CC=C
InChIInChI=1S/C52H55N2Si/c1-8-24-53-26-14-16-37-30-46-50(32-48(37)53)55(6,7)51-33-49-38(17-15-27-54(49)25-9-2)31-47(51)52(46)44-28-35(21-20-34(44)5)36-22-23-43-39(10-3)41-18-12-13-19-42(41)40(11-4)45(43)29-36/h8-9,12-13,18-23,28-33H,1-2,10-11,14-17,24-27H2,3-7H3/q+1
InChIKeyLMTXEDKGGZIMPC-UHFFFAOYSA-N
MW736.11 g/mol
LogP9.04
Rot. Bonds8

About 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene

13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene (PubChem CID 158277276) has the molecular formula C52H55N2Si+ and a molecular weight of 736.11 g/mol. Its IUPAC name is 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene.

Molecular Properties

Compound Name13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
PubChem CID158277276
Molecular FormulaC52H55N2Si+
Molecular Weight736.11 g/mol
Exact Mass735.41
IUPAC Name13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
SMILESC=CCN1CCCc2cc3c(cc21)[Si](C)(C)c1cc2c(cc1=C3c1cc(-c3ccc4c(CC)c5ccccc5c(CC)c4c3)ccc1C)CCC[N+]=2CC=C
InChIInChI=1S/C52H55N2Si/c1-8-24-53-26-14-16-37-30-46-50(32-48(37)53)55(6,7)51-33-49-38(17-15-27-54(49)25-9-2)31-47(51)52(46)44-28-35(21-20-34(44)5)36-22-23-43-39(10-3)41-18-12-13-19-42(41)40(11-4)45(43)29-36/h8-9,12-13,18-23,28-33H,1-2,10-11,14-17,24-27H2,3-7H3/q+1
InChIKeyLMTXEDKGGZIMPC-UHFFFAOYSA-N
XLogP9.04
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.11
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene?
The IUPAC name of 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene (CID 158277276) is 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene.
What is the SMILES notation for 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene?
The canonical SMILES for 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene is C=CCN1CCCc2cc3c(cc21)[Si](C)(C)c1cc2c(cc1=C3c1cc(-c3ccc4c(CC)c5ccccc5c(CC)c4c3)ccc1C)CCC[N+]=2CC=C.
What is the InChIKey of 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene?
The InChIKey is LMTXEDKGGZIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N2Si/c1-8-24-53-26-14-16-37-30-46-50(32-48(37)53)55(6,7)51-33-49-38(17-15-27-54(49)25-9-2)31-47(51)52(46)44-28-35(21-20-34(44)5)36-22-23-43-39(10-3)41-18-12-13-19-42(41)40(11-4)45(43)29-36/h8-9,12-13,18-23,28-33H,1-2,10-11,14-17,24-27H2,3-7H3/q+1.
What are the key properties of 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene?
13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene has a molecular weight of 736.11 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[5-(9,10-diethylanthracen-2-yl)-2-methylphenyl]-2,2-dimethyl-6,20-bis(prop-2-enyl)-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene is sourced from PubChem (CID 158277276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).