3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole

C58H36N4S — CID 154950110

IUPAC3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C58H36N4S/c1-3-15-37(16-4-1)58-59-50(39-27-29-48-47-22-10-14-26-56(47)63-57(48)35-39)36-51(60-58)41-31-40(32-43(33-41)62-52-23-11-7-19-44(52)45-20-8-12-24-53(45)62)38-28-30-55-49(34-38)46-21-9-13-25-54(46)61(55)42-17-5-2-6-18-42/h1-36H
InChIKeyBGKJAQMUGAMLLK-UHFFFAOYSA-N
MW821.02 g/mol
LogP15.71
Rot. Bonds6

About 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole

3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole (PubChem CID 154950110) has the molecular formula C58H36N4S and a molecular weight of 821.02 g/mol. Its IUPAC name is 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole
PubChem CID154950110
Molecular FormulaC58H36N4S
Molecular Weight821.02 g/mol
Exact Mass820.27
IUPAC Name3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C58H36N4S/c1-3-15-37(16-4-1)58-59-50(39-27-29-48-47-22-10-14-26-56(47)63-57(48)35-39)36-51(60-58)41-31-40(32-43(33-41)62-52-23-11-7-19-44(52)45-20-8-12-24-53(45)62)38-28-30-55-49(34-38)46-21-9-13-25-54(46)61(55)42-17-5-2-6-18-42/h1-36H
InChIKeyBGKJAQMUGAMLLK-UHFFFAOYSA-N
XLogP15.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 70660998
3-[9-(3-dibenzothiophen-3-yl-5-phenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 155305939
9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
CID 154950092
9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
CID 151542423
3-[7-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 160972461
3-[4-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)naphthalen-1-yl]-9-phenylcarbazole
CID 167237296
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705083
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705058
3-[3-carbazol-9-yl-5-[6-[3-(4-carbazol-9-ylphenyl)phenyl]-2-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-9-phenylcarbazole;3-[3-carbazol-9-yl-5-[6-[3-(4-carbazol-9-ylphenyl)phenyl]-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-9-phenylcarbazole;3-[3-carbazol-9-yl-5-[6-[3-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 157469186
4-[3-(10-dibenzothiophen-2-yltriphenylen-1-yl)phenyl]-2,6-diphenylpyrimidine;3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-phenylcarbazole
CID 157091927
9-[3-[4,6-bis[3-(3-dibenzothiophen-3-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-3-ylcarbazole
CID 126632090
3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032

Frequently Asked Questions

What is the IUPAC name of 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole (CID 154950110) is 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole is c1ccc(-c2nc(-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole?
The InChIKey is BGKJAQMUGAMLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4S/c1-3-15-37(16-4-1)58-59-50(39-27-29-48-47-22-10-14-26-56(47)63-57(48)35-39)36-51(60-58)41-31-40(32-43(33-41)62-52-23-11-7-19-44(52)45-20-8-12-24-53(45)62)38-28-30-55-49(34-38)46-21-9-13-25-54(46)61(55)42-17-5-2-6-18-42/h1-36H.
What are the key properties of 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole?
3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole has a molecular weight of 821.02 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 154950110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).