2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole

C47H28N6OS — CID 168832583

IUPAC2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole
SMILES[2H]c1nc2cc(-n3c4ccccc4c4cc(-c5cccc(-c6nc7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc7o6)c5)ccc43)ccc2s1
InChIInChI=1S/C47H28N6OS/c1-3-10-29(11-4-1)44-50-45(30-12-5-2-6-13-30)52-46(51-44)33-18-21-38-42(26-33)54-47(49-38)34-15-9-14-31(24-34)32-19-22-41-37(25-32)36-16-7-8-17-40(36)53(41)35-20-23-43-39(27-35)48-28-55-43/h1-28H/i28D
InChIKeyBLRIYYUFDRQUOR-GURDRIGVSA-N
MW725.86 g/mol
LogP12.05
Rot. Bonds6

About 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole

2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole (PubChem CID 168832583) has the molecular formula C47H28N6OS and a molecular weight of 725.86 g/mol. Its IUPAC name is 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole
PubChem CID168832583
Molecular FormulaC47H28N6OS
Molecular Weight725.86 g/mol
Exact Mass725.21
IUPAC Name2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole
SMILES[2H]c1nc2cc(-n3c4ccccc4c4cc(-c5cccc(-c6nc7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc7o6)c5)ccc43)ccc2s1
InChIInChI=1S/C47H28N6OS/c1-3-10-29(11-4-1)44-50-45(30-12-5-2-6-13-30)52-46(51-44)33-18-21-38-42(26-33)54-47(49-38)34-15-9-14-31(24-34)32-19-22-41-37(25-32)36-16-7-8-17-40(36)53(41)35-20-23-43-39(27-35)48-28-55-43/h1-28H/i28D
InChIKeyBLRIYYUFDRQUOR-GURDRIGVSA-N
XLogP12.05
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.86
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole with MolForge

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Related Compounds

5-[3-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]phenyl]carbazol-9-yl]-2-phenyl-1,3-benzoxazole
CID 168832535
2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155444605
6-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 170681491
2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3-benzoxazole
CID 137473397
3-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 146335804
9-(8-phenyldibenzofuran-2-yl)-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170080657
6-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 171756611
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-2-phenylcarbazole;2,7-diphenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3,6-diphenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;2-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 162161772
3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 146702712
2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzoxazole
CID 155444658

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole (CID 168832583) is 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole is [2H]c1nc2cc(-n3c4ccccc4c4cc(-c5cccc(-c6nc7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc7o6)c5)ccc43)ccc2s1.
What is the InChIKey of 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole?
The InChIKey is BLRIYYUFDRQUOR-GURDRIGVSA-N. The full InChI is InChI=1S/C47H28N6OS/c1-3-10-29(11-4-1)44-50-45(30-12-5-2-6-13-30)52-46(51-44)33-18-21-38-42(26-33)54-47(49-38)34-15-9-14-31(24-34)32-19-22-41-37(25-32)36-16-7-8-17-40(36)53(41)35-20-23-43-39(27-35)48-28-55-43/h1-28H/i28D.
What are the key properties of 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole?
2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole has a molecular weight of 725.86 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(2-deuterio-1,3-benzothiazol-5-yl)carbazol-3-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 168832583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).