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

C55H58N4O+2 — CID 170034910

IUPAC7-[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
SMILESC=C1C[n+]2ccn(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)c2-c2ccccc2CCC2c3ccccc3-c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C12
InChIInChI=1S/C55H58N4O/c1-33(2)39-22-16-23-40(34(3)4)51(39)58-30-29-57-50-37(9)32-56-27-28-59(52-46(35(5)6)31-47-43-20-14-15-24-48(43)60-53(47)49(52)36(7)8)54(56)41-18-11-10-17-38(41)25-26-44(50)42-19-12-13-21-45(42)55(57)58/h10-24,27-31,33-36,44,50H,9,25-26,32H2,1-8H3/q+2
InChIKeyZFWUUFCHMVJJRB-UHFFFAOYSA-N
MW791.10 g/mol
LogP13.41
Rot. Bonds6

About 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

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 (PubChem CID 170034910) has the molecular formula C55H58N4O+2 and a molecular weight of 791.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID170034910
Molecular FormulaC55H58N4O+2
Molecular Weight791.10 g/mol
Exact Mass790.46
IUPAC Name7-[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
SMILESC=C1C[n+]2ccn(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)c2-c2ccccc2CCC2c3ccccc3-c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C12
InChIInChI=1S/C55H58N4O/c1-33(2)39-22-16-23-40(34(3)4)51(39)58-30-29-57-50-37(9)32-56-27-28-59(52-46(35(5)6)31-47-43-20-14-15-24-48(43)60-53(47)49(52)36(7)8)54(56)41-18-11-10-17-38(41)25-26-44(50)42-19-12-13-21-45(42)55(57)58/h10-24,27-31,33-36,44,50H,9,25-26,32H2,1-8H3/q+2
InChIKeyZFWUUFCHMVJJRB-UHFFFAOYSA-N
XLogP13.41
TPSA30.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.10
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123158587
3-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-2,4-di(propan-2-yl)-[1]benzofuro[3,2-b]pyridine;7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine;7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[3,2-b]pyridine;7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine;7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[3,2-c]pyridine;3-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-2,4-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine
CID 160811915
4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole
CID 159928089
7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine
CID 158101859
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
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
1-[1,3-bis(2-methylpropyl)dibenzothiophen-2-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[1,3-bis(2-methylpropyl)dibenzothiophen-4-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,4-bis(2-methylpropyl)dibenzothiophen-1-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,4-bis(2-methylpropyl)dibenzothiophen-3-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-(1,3-dicyclohexyldibenzofuran-4-yl)-5H-imidazo[2,1-a]isoindol-4-ium;1-(2,4-dicyclohexyldibenzofuran-1-yl)-5H-imidazo[2,1-a]isoindol-4-ium;1-[1,3-di(propan-2-yl)dibenzothiophen-2-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[1,3-di(propan-2-yl)dibenzothiophen-4-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5H-imidazo[2,1-a]isoindol-4-ium;methane
CID 160789650
[27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
CID 174098991
6-methyl-2-methylidene-11-oxa-3,36-diazoniaoctacyclo[22.12.0.03,8.09,21.010,18.012,17.025,30.031,36]hexatriaconta-3(8),4,6,9(21),10(18),12,14,16,19,25,27,29,31,33,35-pentadecaene
CID 146958906
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,2,12-trimethylimidazo[1,2-f]phenanthridin-4-ium
CID 160723478
5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium
CID 123301544
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;pentakis(1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole);bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole)
CID 157479785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[n+]2ccn(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)c2-c2ccccc2CCC2c3ccccc3-c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C12.
What is the InChIKey of 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?
The InChIKey is ZFWUUFCHMVJJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N4O/c1-33(2)39-22-16-23-40(34(3)4)51(39)58-30-29-57-50-37(9)32-56-27-28-59(52-46(35(5)6)31-47-43-20-14-15-24-48(43)60-53(47)49(52)36(7)8)54(56)41-18-11-10-17-38(41)25-26-44(50)42-19-12-13-21-45(42)55(57)58/h10-24,27-31,33-36,44,50H,9,25-26,32H2,1-8H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 791.10 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170034910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).