4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine

C52H32N4S — CID 145380985

IUPAC4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3c(-c4ccccc4)nc(-n4c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c5ccc6ccccc6c54)nc3s2)cc1
InChIInChI=1S/C52H32N4S/c1-4-16-34(17-5-1)47-32-43-49(35-18-6-2-7-19-35)53-52(54-51(43)57-47)56-45-30-28-36(31-42(45)40-29-27-33-15-10-11-22-39(33)50(40)56)38-24-14-26-46-48(38)41-23-12-13-25-44(41)55(46)37-20-8-3-9-21-37/h1-32H
InChIKeyLHCXNHJNUPCUIG-UHFFFAOYSA-N
MW744.92 g/mol
LogP14.04
Rot. Bonds5

About 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine

4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine (PubChem CID 145380985) has the molecular formula C52H32N4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine
PubChem CID145380985
Molecular FormulaC52H32N4S
Molecular Weight744.92 g/mol
Exact Mass744.23
IUPAC Name4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3c(-c4ccccc4)nc(-n4c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c5ccc6ccccc6c54)nc3s2)cc1
InChIInChI=1S/C52H32N4S/c1-4-16-34(17-5-1)47-32-43-49(35-18-6-2-7-19-35)53-52(54-51(43)57-47)56-45-30-28-36(31-42(45)40-29-27-33-15-10-11-22-39(33)50(40)56)38-24-14-26-46-48(38)41-23-12-13-25-44(41)55(46)37-20-8-3-9-21-37/h1-32H
InChIKeyLHCXNHJNUPCUIG-UHFFFAOYSA-N
XLogP14.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[3,2-d]pyrimidine
CID 145380951
11-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[a]carbazole
CID 144568635
11-phenyl-8-(2,4,9-triphenylpyrimido[4,5-b]indol-6-yl)benzo[a]carbazole;7-phenyl-10-(2,4,9-triphenylpyrimido[4,5-b]indol-6-yl)benzo[c]carbazole;2,4,9-triphenyl-6-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole
CID 158505849
11-phenyl-9-[4-phenyl-2-[4-(9-phenylcarbazol-4-yl)phenyl]quinazolin-6-yl]benzo[a]carbazole
CID 145158985
N,N-diphenyl-4-[6-phenyl-2-[10-(9-phenylcarbazol-4-yl)benzo[c]carbazol-7-yl]thieno[3,2-d]pyrimidin-4-yl]aniline
CID 145381034
5-[4-phenyl-6-(9-phenylcarbazol-4-yl)quinazolin-2-yl]benzo[b]carbazole
CID 139361444
4-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole
CID 137470533
9-(9-naphthalen-2-ylcarbazol-4-yl)-11-(4-naphthalen-2-ylquinazolin-2-yl)benzo[a]carbazole
CID 155114360
4-[9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 118034704
5-phenanthren-3-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369812
7-[4-[4-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]quinazolin-2-yl]benzo[c]carbazole
CID 71109055
1-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 159875127

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine (CID 145380985) is 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine is c1ccc(-c2cc3c(-c4ccccc4)nc(-n4c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c5ccc6ccccc6c54)nc3s2)cc1.
What is the InChIKey of 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine?
The InChIKey is LHCXNHJNUPCUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S/c1-4-16-34(17-5-1)47-32-43-49(35-18-6-2-7-19-35)53-52(54-51(43)57-47)56-45-30-28-36(31-42(45)40-29-27-33-15-10-11-22-39(33)50(40)56)38-24-14-26-46-48(38)41-23-12-13-25-44(41)55(46)37-20-8-3-9-21-37/h1-32H.
What are the key properties of 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine?
4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine has a molecular weight of 744.92 g/mol, XLogP of 14.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 145380985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).