1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

C57H36N4S — CID 177130514

IUPAC1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)nc(-c2cccc(-c3cccc4c3sc3ccc(-c5ccccc5)cc34)c2)n1
InChIInChI=1S/C57H36N4S/c1-3-16-37(17-4-1)39-20-13-22-42(34-39)55-58-56(60-57(59-55)48-26-9-12-31-52(48)61-50-29-10-7-24-45(50)46-25-8-11-30-51(46)61)43-23-14-21-41(35-43)44-27-15-28-47-49-36-40(38-18-5-2-6-19-38)32-33-53(49)62-54(44)47/h1-36H/i1D,3D,4D,7D,8D,10D,16D,17D,24D,25D,29D,30D
InChIKeyCKYRAHANDBZNKI-RTQCPRRFSA-N
MW821.08 g/mol
LogP15.34
Rot. Bonds7

About 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177130514) has the molecular formula C57H36N4S and a molecular weight of 821.08 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
PubChem CID177130514
Molecular FormulaC57H36N4S
Molecular Weight821.08 g/mol
Exact Mass820.34
IUPAC Name1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)nc(-c2cccc(-c3cccc4c3sc3ccc(-c5ccccc5)cc34)c2)n1
InChIInChI=1S/C57H36N4S/c1-3-16-37(17-4-1)39-20-13-22-42(34-39)55-58-56(60-57(59-55)48-26-9-12-31-52(48)61-50-29-10-7-24-45(50)46-25-8-11-30-51(46)61)43-23-14-21-41(35-43)44-27-15-28-47-49-36-40(38-18-5-2-6-19-38)32-33-53(49)62-54(44)47/h1-36H/i1D,3D,4D,7D,8D,10D,16D,17D,24D,25D,29D,30D
InChIKeyCKYRAHANDBZNKI-RTQCPRRFSA-N
XLogP15.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.08
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole with MolForge

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Related Compounds

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130504
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130291
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130330
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130535
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130436
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-2-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130679
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130442
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-dibenzofuran-3-yl-6-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130283
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130481
1,2,3,4,5,6,7,8-octadeuterio-9-[2-[4-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130647
9-[2-[4-(4-carbazol-9-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,8-heptadeuteriocarbazole
CID 177130636
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130323

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?
The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177130514) is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.
What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?
The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)nc(-c2cccc(-c3cccc4c3sc3ccc(-c5ccccc5)cc34)c2)n1.
What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?
The InChIKey is CKYRAHANDBZNKI-RTQCPRRFSA-N. The full InChI is InChI=1S/C57H36N4S/c1-3-16-37(17-4-1)39-20-13-22-42(34-39)55-58-56(60-57(59-55)48-26-9-12-31-52(48)61-50-29-10-7-24-45(50)46-25-8-11-30-51(46)61)43-23-14-21-41(35-43)44-27-15-28-47-49-36-40(38-18-5-2-6-19-38)32-33-53(49)62-54(44)47/h1-36H/i1D,3D,4D,7D,8D,10D,16D,17D,24D,25D,29D,30D.
What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 821.08 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177130514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).