22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene

C68H56N4O — CID 177105328

IUPAC22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cc(N5Cn6c7c(C)cccc7c7cc(C)ccc7c7ccccc7c7cccc5c76)ccc4C([2H])([2H])[2H])cc2n3-c2cc(C([2H])([2H])[2H])c(-c3ccc(C(C)(C)C)cc3)cn2)c([2H])c1[2H]
InChIInChI=1S/C68H56N4O/c1-42-23-32-54-52-18-11-12-19-53(52)56-21-14-22-62-67(56)71(66-44(3)15-13-20-57(66)58(54)35-42)41-70(62)50-30-24-43(2)64(38-50)73-51-31-33-55-59-37-48(46-16-9-8-10-17-46)27-34-61(59)72(63(55)39-51)65-36-45(4)60(40-69-65)47-25-28-49(29-26-47)68(5,6)7/h8-40H,41H2,1-7H3/i2D3,4D3,8D,9D,10D,16D,17D
InChIKeyTXWYHUIONQFWSI-VWPBQWEWSA-N
MW956.29 g/mol
LogP18.48
Rot. Bonds8

About 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene

22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene (PubChem CID 177105328) has the molecular formula C68H56N4O and a molecular weight of 956.29 g/mol. Its IUPAC name is 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene.

Molecular Properties

Compound Name22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene
PubChem CID177105328
Molecular FormulaC68H56N4O
Molecular Weight956.29 g/mol
Exact Mass955.51
IUPAC Name22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cc(N5Cn6c7c(C)cccc7c7cc(C)ccc7c7ccccc7c7cccc5c76)ccc4C([2H])([2H])[2H])cc2n3-c2cc(C([2H])([2H])[2H])c(-c3ccc(C(C)(C)C)cc3)cn2)c([2H])c1[2H]
InChIInChI=1S/C68H56N4O/c1-42-23-32-54-52-18-11-12-19-53(52)56-21-14-22-62-67(56)71(66-44(3)15-13-20-57(66)58(54)35-42)41-70(62)50-30-24-43(2)64(38-50)73-51-31-33-55-59-37-48(46-16-9-8-10-17-46)27-34-61(59)72(63(55)39-51)65-36-45(4)60(40-69-65)47-25-28-49(29-26-47)68(5,6)7/h8-40H,41H2,1-7H3/i2D3,4D3,8D,9D,10D,16D,17D
InChIKeyTXWYHUIONQFWSI-VWPBQWEWSA-N
XLogP18.48
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.29
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene with MolForge

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Related Compounds

11,18-dimethyl-22-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene
CID 177105381
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780590
9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780284
[1-[3-[[11-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2,4(12),5(10),6,8,13,16,18,20,22(26),23-dodecaen-8-yl]oxy]-4-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum
CID 171596107
2-[3-[5-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole
CID 164726858
2-[3-[3-[2-[3-tert-butyl-2,4,6-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176756935
9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 164726844
9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 164727386
2-[3-[3-(3,5-ditert-butylphenyl)-6-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-(2,6-dimethylphenyl)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole
CID 164727240
9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 170671561
2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780625
6-(4-tert-butylphenyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)carbazole
CID 168780708

Frequently Asked Questions

What is the IUPAC name of 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene?
The IUPAC name of 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene (CID 177105328) is 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene.
What is the SMILES notation for 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene?
The canonical SMILES for 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cc(N5Cn6c7c(C)cccc7c7cc(C)ccc7c7ccccc7c7cccc5c76)ccc4C([2H])([2H])[2H])cc2n3-c2cc(C([2H])([2H])[2H])c(-c3ccc(C(C)(C)C)cc3)cn2)c([2H])c1[2H].
What is the InChIKey of 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene?
The InChIKey is TXWYHUIONQFWSI-VWPBQWEWSA-N. The full InChI is InChI=1S/C68H56N4O/c1-42-23-32-54-52-18-11-12-19-53(52)56-21-14-22-62-67(56)71(66-44(3)15-13-20-57(66)58(54)35-42)41-70(62)50-30-24-43(2)64(38-50)73-51-31-33-55-59-37-48(46-16-9-8-10-17-46)27-34-61(59)72(63(55)39-51)65-36-45(4)60(40-69-65)47-25-28-49(29-26-47)68(5,6)7/h8-40H,41H2,1-7H3/i2D3,4D3,8D,9D,10D,16D,17D.
What are the key properties of 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene?
22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene has a molecular weight of 956.29 g/mol, XLogP of 18.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-[9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxy-4-(trideuteriomethyl)phenyl]-11,18-dimethyl-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,23,25-dodecaene is sourced from PubChem (CID 177105328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).