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

C57H35N5S — CID 177130636

IUPAC9-[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
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)nc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)n1
InChIInChI=1S/C57H35N5S/c1-7-25-48-41(17-1)42-18-2-8-26-49(42)61(48)39-33-31-36(32-34-39)55-58-56(38-16-13-15-37(35-38)40-23-14-24-46-45-21-6-12-30-53(45)63-54(40)46)60-57(59-55)47-22-5-11-29-52(47)62-50-27-9-3-19-43(50)44-20-4-10-28-51(44)62/h1-35H/i3D,4D,9D,19D,20D,27D,28D
InChIKeyLCSINVIKYQIALQ-KOQQCWMLSA-N
MW829.05 g/mol
LogP15.10
Rot. Bonds6

About 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

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 (PubChem CID 177130636) has the molecular formula C57H35N5S and a molecular weight of 829.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID177130636
Molecular FormulaC57H35N5S
Molecular Weight829.05 g/mol
Exact Mass828.31
IUPAC Name9-[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
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)nc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)n1
InChIInChI=1S/C57H35N5S/c1-7-25-48-41(17-1)42-18-2-8-26-49(42)61(48)39-33-31-36(32-34-39)55-58-56(38-16-13-15-37(35-38)40-23-14-24-46-45-21-6-12-30-53(45)63-54(40)46)60-57(59-55)47-22-5-11-29-52(47)62-50-27-9-3-19-43(50)44-20-4-10-28-51(44)62/h1-35H/i3D,4D,9D,19D,20D,27D,28D
InChIKeyLCSINVIKYQIALQ-KOQQCWMLSA-N
XLogP15.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.05
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130504
9-[2-[4-(4-carbazol-9-ylcarbazol-9-yl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,8-heptadeuteriocarbazole
CID 177130502
1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 172525977
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
1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 172525924
1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500053
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
1,2,3,4,5,6,7,8-octadeuterio-9-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167345661
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
1,2,3,4,5,6,8-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)nc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)n1.
What is the InChIKey of 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?
The InChIKey is LCSINVIKYQIALQ-KOQQCWMLSA-N. The full InChI is InChI=1S/C57H35N5S/c1-7-25-48-41(17-1)42-18-2-8-26-49(42)61(48)39-33-31-36(32-34-39)55-58-56(38-16-13-15-37(35-38)40-23-14-24-46-45-21-6-12-30-53(45)63-54(40)46)60-57(59-55)47-22-5-11-29-52(47)62-50-27-9-3-19-43(50)44-20-4-10-28-51(44)62/h1-35H/i3D,4D,9D,19D,20D,27D,28D.
What are the key properties of 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?
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 has a molecular weight of 829.05 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177130636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).