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

C64H48N4O — CID 177105381

IUPAC11,18-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
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(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cn2)c([2H])c1[2H]
InChIInChI=1S/C64H48N4O/c1-40-25-30-51-49-20-11-12-21-50(49)53-23-14-24-59-64(53)67(63-42(3)15-13-22-54(63)55(51)33-40)39-66(59)47-28-26-41(2)61(36-47)69-48-29-31-52-56-35-46(44-16-7-5-8-17-44)27-32-58(56)68(60(52)37-48)62-34-43(4)57(38-65-62)45-18-9-6-10-19-45/h5-38H,39H2,1-4H3/i2D3,4D3,5D,6D,7D,8D,9D,10D,16D,17D,18D,19D
InChIKeyPNBRFLSAOKECNE-FXBJTNLZSA-N
MW905.21 g/mol
LogP17.19
Rot. Bonds8

About 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

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 (PubChem CID 177105381) has the molecular formula C64H48N4O and a molecular weight of 905.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11,18-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
PubChem CID177105381
Molecular FormulaC64H48N4O
Molecular Weight905.21 g/mol
Exact Mass904.48
IUPAC Name11,18-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
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(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cn2)c([2H])c1[2H]
InChIInChI=1S/C64H48N4O/c1-40-25-30-51-49-20-11-12-21-50(49)53-23-14-24-59-64(53)67(63-42(3)15-13-22-54(63)55(51)33-40)39-66(59)47-28-26-41(2)61(36-47)69-48-29-31-52-56-35-46(44-16-7-5-8-17-44)27-32-58(56)68(60(52)37-48)62-34-43(4)57(38-65-62)45-18-9-6-10-19-45/h5-38H,39H2,1-4H3/i2D3,4D3,5D,6D,7D,8D,9D,10D,16D,17D,18D,19D
InChIKeyPNBRFLSAOKECNE-FXBJTNLZSA-N
XLogP17.19
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.21
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole
CID 158273463
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
CID 177105409
CID 177105409
9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780350
2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole
CID 168780563
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cn2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is PNBRFLSAOKECNE-FXBJTNLZSA-N. The full InChI is InChI=1S/C64H48N4O/c1-40-25-30-51-49-20-11-12-21-50(49)53-23-14-24-59-64(53)67(63-42(3)15-13-22-54(63)55(51)33-40)39-66(59)47-28-26-41(2)61(36-47)69-48-29-31-52-56-35-46(44-16-7-5-8-17-44)27-32-58(56)68(60(52)37-48)62-34-43(4)57(38-65-62)45-18-9-6-10-19-45/h5-38H,39H2,1-4H3/i2D3,4D3,5D,6D,7D,8D,9D,10D,16D,17D,18D,19D.
What are the key properties of 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?
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 has a molecular weight of 905.21 g/mol, XLogP of 17.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177105381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).