5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene

C62H50N6+2 — CID 134386484

IUPAC5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene
SMILESC(=C/c1cc2ccccc2[nH]1)\c1cc(/C=C/c2cc3ccccc3[nH]2)[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4cc5ccccc5[nH]4)cc(/C=C/c4cc5ccccc5[nH]4)[n+]1CCC3)CCC2
InChIInChI=1S/C62H48N6/c1-5-17-55-45(11-1)37-49(63-55)25-21-41-33-53(29-27-51-39-47-13-3-7-19-57(47)65-51)67-31-9-15-43-23-24-44-16-10-32-68-54(30-28-52-40-48-14-4-8-20-58(48)66-52)34-42(36-60(68)62(44)61(43)59(67)35-41)22-26-50-38-46-12-2-6-18-56(46)64-50/h1-8,11-14,17-30,33-40H,9-10,15-16,31-32H2,(H2,63,64,65,66)/p+2
InChIKeyPPZRJFBKTJPDRH-UHFFFAOYSA-P
MW879.12 g/mol
LogP14.09
Rot. Bonds8

About 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene

5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene (PubChem CID 134386484) has the molecular formula C62H50N6+2 and a molecular weight of 879.12 g/mol. Its IUPAC name is 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene.

Molecular Properties

Compound Name5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene
PubChem CID134386484
Molecular FormulaC62H50N6+2
Molecular Weight879.12 g/mol
Exact Mass878.41
IUPAC Name5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene
SMILESC(=C/c1cc2ccccc2[nH]1)\c1cc(/C=C/c2cc3ccccc3[nH]2)[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4cc5ccccc5[nH]4)cc(/C=C/c4cc5ccccc5[nH]4)[n+]1CCC3)CCC2
InChIInChI=1S/C62H48N6/c1-5-17-55-45(11-1)37-49(63-55)25-21-41-33-53(29-27-51-39-47-13-3-7-19-57(47)65-51)67-31-9-15-43-23-24-44-16-10-32-68-54(30-28-52-40-48-14-4-8-20-58(48)66-52)34-42(36-60(68)62(44)61(43)59(67)35-41)22-26-50-38-46-12-2-6-18-56(46)64-50/h1-8,11-14,17-30,33-40H,9-10,15-16,31-32H2,(H2,63,64,65,66)/p+2
InChIKeyPPZRJFBKTJPDRH-UHFFFAOYSA-P
XLogP14.09
TPSA70.92 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 514.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene 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 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene?
The IUPAC name of 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene (CID 134386484) is 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene.
What is the SMILES notation for 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene?
The canonical SMILES for 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene is C(=C/c1cc2ccccc2[nH]1)\c1cc(/C=C/c2cc3ccccc3[nH]2)[n+]2c(c1)-c1c(ccc3c1-c1cc(/C=C/c4cc5ccccc5[nH]4)cc(/C=C/c4cc5ccccc5[nH]4)[n+]1CCC3)CCC2.
What is the InChIKey of 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene?
The InChIKey is PPZRJFBKTJPDRH-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H48N6/c1-5-17-55-45(11-1)37-49(63-55)25-21-41-33-53(29-27-51-39-47-13-3-7-19-57(47)65-51)67-31-9-15-43-23-24-44-16-10-32-68-54(30-28-52-40-48-14-4-8-20-58(48)66-52)34-42(36-60(68)62(44)61(43)59(67)35-41)22-26-50-38-46-12-2-6-18-56(46)64-50/h1-8,11-14,17-30,33-40H,9-10,15-16,31-32H2,(H2,63,64,65,66)/p+2.
What are the key properties of 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene?
5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene has a molecular weight of 879.12 g/mol, XLogP of 14.09, 8 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,20,22-tetrakis[(E)-2-(1H-indol-2-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene is sourced from PubChem (CID 134386484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).