5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene

C47H46N4O+2 — CID 174098286

IUPAC5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C1C2c2ccccc2-c2n1cc[n+]2C[C@H](C)C1=Cc2c(oc3ccccc23)C1C
InChIInChI=1S/C47H46N4O/c1-28(2)32-19-13-20-33(29(3)4)42(32)49-24-25-51-44-35-15-7-9-17-37(35)46-48(22-23-50(46)43(44)36-16-8-10-18-38(36)47(49)51)27-30(5)39-26-40-34-14-11-12-21-41(34)52-45(40)31(39)6/h7-26,28-31,43-44H,27H2,1-6H3/q+2/t30-,31?,43?,44?/m0/s1
InChIKeyTYQOCISIUWEOHR-QISLQZONSA-N
MW682.91 g/mol
LogP10.52
Rot. Bonds6

About 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene

5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene (PubChem CID 174098286) has the molecular formula C47H46N4O+2 and a molecular weight of 682.91 g/mol. Its IUPAC name is 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene.

Molecular Properties

Compound Name5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene
PubChem CID174098286
Molecular FormulaC47H46N4O+2
Molecular Weight682.91 g/mol
Exact Mass682.37
IUPAC Name5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C1C2c2ccccc2-c2n1cc[n+]2C[C@H](C)C1=Cc2c(oc3ccccc23)C1C
InChIInChI=1S/C47H46N4O/c1-28(2)32-19-13-20-33(29(3)4)42(32)49-24-25-51-44-35-15-7-9-17-37(35)46-48(22-23-50(46)43(44)36-16-8-10-18-38(36)47(49)51)27-30(5)39-26-40-34-14-11-12-21-41(34)52-45(40)31(39)6/h7-26,28-31,43-44H,27H2,1-6H3/q+2/t30-,31?,43?,44?/m0/s1
InChIKeyTYQOCISIUWEOHR-QISLQZONSA-N
XLogP10.52
TPSA30.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene with MolForge

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123927657
7-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-25-[2,6-di(propan-2-yl)phenyl]-2-methylidene-7,25-diaza-4,28-diazoniahexacyclo[15.11.0.04,8.09,14.018,23.024,28]octacosa-4(8),5,9,11,13,18,20,22,24(28),26-decaene
CID 170034910
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
9-[2-[5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5-methylimidazo[2,1-a]isoquinolin-4-ium-6-yl]ethyl]-5-phenyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 123978412
1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
ethane;1-propan-2-yldibenzofuran
CID 142343182
5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123633687
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
CID 123858598
CID 139124493
CID 139124493
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
CID 11297642
5,6-dimethyl-1-(2,4,6-trimethylphenyl)-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 146740117
5,9-dimethyl-19-oxa-8-aza-5-azoniapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4,6,11,13,15,17-octaene
CID 160680233

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene?
The IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene (CID 174098286) is 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene.
What is the SMILES notation for 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene?
The canonical SMILES for 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene is CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C1C2c2ccccc2-c2n1cc[n+]2C[C@H](C)C1=Cc2c(oc3ccccc23)C1C.
What is the InChIKey of 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene?
The InChIKey is TYQOCISIUWEOHR-QISLQZONSA-N. The full InChI is InChI=1S/C47H46N4O/c1-28(2)32-19-13-20-33(29(3)4)42(32)49-24-25-51-44-35-15-7-9-17-37(35)46-48(22-23-50(46)43(44)36-16-8-10-18-38(36)47(49)51)27-30(5)39-26-40-34-14-11-12-21-41(34)52-45(40)31(39)6/h7-26,28-31,43-44H,27H2,1-6H3/q+2/t30-,31?,43?,44?/m0/s1.
What are the key properties of 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene?
5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene has a molecular weight of 682.91 g/mol, XLogP of 10.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene is sourced from PubChem (CID 174098286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).