5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole

C68H45N4O2Si+ — CID 168762731

IUPAC5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2cn(-c4cccc(Oc5ccc6c7c8oc9ccccc9c8ccc7n(-c7cc8c(cn7)-c7ccccc7[Si]8(C([2H])([2H])[2H])C([2H])([2H])[2H])c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C68H45N4O2Si/c1-75(2)62-32-13-11-26-52(62)57-40-69-64(39-63(57)75)72-58-36-35-55-51-25-10-12-31-61(51)74-68(55)65(58)56-34-33-45(38-60(56)72)73-44-20-14-19-43(37-44)70-41-71-66-46(42-17-4-3-5-18-42)27-15-28-53(66)49-23-8-6-21-47(49)48-22-7-9-24-50(48)54-29-16-30-59(70)67(54)71/h3-41H,1-2H3/q+1/i1D3,2D3,3D,4D,5D,17D,18D
InChIKeyHVSVTXJTKRHRAN-QBRRGWKXSA-N
MW989.29 g/mol
LogP15.88
Rot. Bonds7

About 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole

5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole (PubChem CID 168762731) has the molecular formula C68H45N4O2Si+ and a molecular weight of 989.29 g/mol. Its IUPAC name is 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
PubChem CID168762731
Molecular FormulaC68H45N4O2Si+
Molecular Weight989.29 g/mol
Exact Mass988.40
IUPAC Name5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2cn(-c4cccc(Oc5ccc6c7c8oc9ccccc9c8ccc7n(-c7cc8c(cn7)-c7ccccc7[Si]8(C([2H])([2H])[2H])C([2H])([2H])[2H])c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C68H45N4O2Si/c1-75(2)62-32-13-11-26-52(62)57-40-69-64(39-63(57)75)72-58-36-35-55-51-25-10-12-31-61(51)74-68(55)65(58)56-34-33-45(38-60(56)72)73-44-20-14-19-43(37-44)70-41-71-66-46(42-17-4-3-5-18-42)27-15-28-53(66)49-23-8-6-21-47(49)48-22-7-9-24-50(48)54-29-16-30-59(70)67(54)71/h3-41H,1-2H3/q+1/i1D3,2D3,3D,4D,5D,17D,18D
InChIKeyHVSVTXJTKRHRAN-QBRRGWKXSA-N
XLogP15.88
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.29
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole with MolForge

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Related Compounds

[3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 168782427
25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene
CID 168782462
[18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 168782302
[3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426510
[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426496
CID 168782306
CID 168782306
CID 171046447
CID 171046447
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole
CID 171609341
CID 168782328
CID 168782328
22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene
CID 177303564
2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole
CID 167345789
10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176781783

Frequently Asked Questions

What is the IUPAC name of 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole (CID 168762731) is 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2cn(-c4cccc(Oc5ccc6c7c8oc9ccccc9c8ccc7n(-c7cc8c(cn7)-c7ccccc7[Si]8(C([2H])([2H])[2H])C([2H])([2H])[2H])c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].
What is the InChIKey of 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is HVSVTXJTKRHRAN-QBRRGWKXSA-N. The full InChI is InChI=1S/C68H45N4O2Si/c1-75(2)62-32-13-11-26-52(62)57-40-69-64(39-63(57)75)72-58-36-35-55-51-25-10-12-31-61(51)74-68(55)65(58)56-34-33-45(38-60(56)72)73-44-20-14-19-43(37-44)70-41-71-66-46(42-17-4-3-5-18-42)27-15-28-53(66)49-23-8-6-21-47(49)48-22-7-9-24-50(48)54-29-16-30-59(70)67(54)71/h3-41H,1-2H3/q+1/i1D3,2D3,3D,4D,5D,17D,18D.
What are the key properties of 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole?
5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 989.29 g/mol, XLogP of 15.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,5-bis(trideuteriomethyl)-[1]benzosilolo[3,2-c]pyridin-3-yl]-3-[3-[18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaen-22-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 168762731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).