1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole

C54H35NO — CID 169279952

IUPAC1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4cc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)cc(-c5c([2H])c([2H])c6c7c([2H])c([2H])c([2H])c([2H])c7n(-c7ccccc7)c6c5[2H])c4)c32)c1[2H]
InChIInChI=1S/C54H35NO/c1-3-14-36(15-4-1)37-16-11-17-38(30-37)39-18-12-19-40(31-39)42-32-43(34-44(33-42)46-24-13-27-53-54(46)49-23-8-10-26-52(49)56-53)41-28-29-48-47-22-7-9-25-50(47)55(51(48)35-41)45-20-5-2-6-21-45/h1-35H/i7D,8D,9D,10D,13D,22D,23D,24D,25D,26D,27D,28D,29D,35D
InChIKeyKIILJYOPPSLUIA-PYXUMQOKSA-N
MW727.97 g/mol
LogP15.02
Rot. Bonds6

About 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole

1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole (PubChem CID 169279952) has the molecular formula C54H35NO and a molecular weight of 727.97 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole
PubChem CID169279952
Molecular FormulaC54H35NO
Molecular Weight727.97 g/mol
Exact Mass727.36
IUPAC Name1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4cc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)cc(-c5c([2H])c([2H])c6c7c([2H])c([2H])c([2H])c([2H])c7n(-c7ccccc7)c6c5[2H])c4)c32)c1[2H]
InChIInChI=1S/C54H35NO/c1-3-14-36(15-4-1)37-16-11-17-38(30-37)39-18-12-19-40(31-39)42-32-43(34-44(33-42)46-24-13-27-53-54(46)49-23-8-10-26-52(49)56-53)41-28-29-48-47-22-7-9-25-50(47)55(51(48)35-41)45-20-5-2-6-21-45/h1-35H/i7D,8D,9D,10D,13D,22D,23D,24D,25D,26D,27D,28D,29D,35D
InChIKeyKIILJYOPPSLUIA-PYXUMQOKSA-N
XLogP15.02
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.97
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole with MolForge

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Related Compounds

1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7-hexadeuterio-9-[4,6,7,8-tetradeuterio-9-[2,4,6-trideuterio-3-(2,3,5-trideuteriophenyl)phenyl]dibenzofuran-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 176854276
1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
CID 168748669
1,2,3,4,5,6,8-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-6-[1,2,3,5,6,7,8-heptadeuterio-9-(3-phenylphenyl)carbazol-4-yl]carbazol-9-yl]-9-phenylcarbazole
CID 177280490
1,2,3,4,7,8,9,10,12-nonadeuterio-11-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 164932709
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 172512104
1,2,3,4,6,8,9,10,11,12-decadeuterio-7-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164933061
1,2,3,4,5,7-hexadeuterio-6-(1,2,3,6,7,8-hexadeuterio-9-phenylcarbazol-4-yl)-9-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5-tetradeuteriophenyl)dibenzofuran-3-yl]carbazole
CID 176854251
2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107189
2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole
CID 171437854
1,2,3,4,5,6,7,8-octadeuterio-9-[5-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177292506
1,2,3,4,5,6,8-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,6,7,8-hexadeuterio-5,9-diphenylcarbazol-3-yl)carbazol-9-yl]-9-phenylcarbazole
CID 167377834
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172520020

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole?
The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole (CID 169279952) is 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4cc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)cc(-c5c([2H])c([2H])c6c7c([2H])c([2H])c([2H])c([2H])c7n(-c7ccccc7)c6c5[2H])c4)c32)c1[2H].
What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole?
The InChIKey is KIILJYOPPSLUIA-PYXUMQOKSA-N. The full InChI is InChI=1S/C54H35NO/c1-3-14-36(15-4-1)37-16-11-17-38(30-37)39-18-12-19-40(31-39)42-32-43(34-44(33-42)46-24-13-27-53-54(46)49-23-8-10-26-52(49)56-53)41-28-29-48-47-22-7-9-25-50(47)55(51(48)35-41)45-20-5-2-6-21-45/h1-35H/i7D,8D,9D,10D,13D,22D,23D,24D,25D,26D,27D,28D,29D,35D.
What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole?
1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole has a molecular weight of 727.97 g/mol, XLogP of 15.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 169279952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).