4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C55H32N6S2 — CID 154978644

IUPAC4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c34)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C55H32N6S2/c1-4-17-33(18-5-1)48-51-49(37-24-11-13-31-44(37)62-51)57-53(56-48)40-27-16-32-45-47(40)38-25-14-28-41(50(38)63-45)55-59-52(34-19-6-2-7-20-34)58-54(60-55)39-26-15-30-43-46(39)36-23-10-12-29-42(36)61(43)35-21-8-3-9-22-35/h1-32H
InChIKeyBMAXZUWAXICFAH-UHFFFAOYSA-N
MW841.04 g/mol
LogP14.83
Rot. Bonds6

About 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978644) has the molecular formula C55H32N6S2 and a molecular weight of 841.04 g/mol. Its IUPAC name is 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID154978644
Molecular FormulaC55H32N6S2
Molecular Weight841.04 g/mol
Exact Mass840.21
IUPAC Name4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c34)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C55H32N6S2/c1-4-17-33(18-5-1)48-51-49(37-24-11-13-31-44(37)62-51)57-53(56-48)40-27-16-32-45-47(40)38-25-14-28-41(50(38)63-45)55-59-52(34-19-6-2-7-20-34)58-54(60-55)39-26-15-30-43-46(39)36-23-10-12-29-42(36)61(43)35-21-8-3-9-22-35/h1-32H
InChIKeyBMAXZUWAXICFAH-UHFFFAOYSA-N
XLogP14.83
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.04
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978643
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158095257
4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232328
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163783705
4-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159692659
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309387
2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978273

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 154978644) is 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c34)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BMAXZUWAXICFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N6S2/c1-4-17-33(18-5-1)48-51-49(37-24-11-13-31-44(37)62-51)57-53(56-48)40-27-16-32-45-47(40)38-25-14-28-41(50(38)63-45)55-59-52(34-19-6-2-7-20-34)58-54(60-55)39-26-15-30-43-46(39)36-23-10-12-29-42(36)61(43)35-21-8-3-9-22-35/h1-32H.
What are the key properties of 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 841.04 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).