4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine

C56H39N5S — CID 145381119

IUPAC4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine
SMILESCC/C=C\c1c(C)ccc2c1c1cccc(-c3ccc4c(c3)c3cc5ccccc5cc3n4-c3nc(-c4ccncc4)nc4cc(-c5ccccc5)sc34)c1n2-c1ccccc1
InChIInChI=1S/C56H39N5S/c1-3-4-20-42-35(2)23-25-49-52(42)44-22-13-21-43(53(44)60(49)41-18-9-6-10-19-41)40-24-26-48-45(32-40)46-31-38-16-11-12-17-39(38)33-50(46)61(48)56-54-47(34-51(62-54)36-14-7-5-8-15-36)58-55(59-56)37-27-29-57-30-28-37/h4-34H,3H2,1-2H3/b20-4-
InChIKeyKZTQRCMRYVVLPI-YQLNASGTSA-N
MW814.03 g/mol
LogP15.17
Rot. Bonds7

About 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine

4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine (PubChem CID 145381119) has the molecular formula C56H39N5S and a molecular weight of 814.03 g/mol. Its IUPAC name is 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine
PubChem CID145381119
Molecular FormulaC56H39N5S
Molecular Weight814.03 g/mol
Exact Mass813.29
IUPAC Name4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine
SMILESCC/C=C\c1c(C)ccc2c1c1cccc(-c3ccc4c(c3)c3cc5ccccc5cc3n4-c3nc(-c4ccncc4)nc4cc(-c5ccccc5)sc34)c1n2-c1ccccc1
InChIInChI=1S/C56H39N5S/c1-3-4-20-42-35(2)23-25-49-52(42)44-22-13-21-43(53(44)60(49)41-18-9-6-10-19-41)40-24-26-48-45(32-40)46-31-38-16-11-12-17-39(38)33-50(46)61(48)56-54-47(34-51(62-54)36-14-7-5-8-15-36)58-55(59-56)37-27-29-57-30-28-37/h4-34H,3H2,1-2H3/b20-4-
InChIKeyKZTQRCMRYVVLPI-YQLNASGTSA-N
XLogP15.17
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.03
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine with MolForge

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Related Compounds

5-[4-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621053
2-phenyl-5-[2-[4-(4-phenylphenyl)phenyl]quinazolin-4-yl]benzo[b]carbazole
CID 146540295
2,6-diphenyl-4-[8-(7-phenylbenzo[c]carbazol-11-yl)-6a,11a-dihydrobenzo[a]carbazol-11-yl]thieno[3,2-d]pyrimidine
CID 145381123
5-(2,7-dinaphthalen-2-ylquinazolin-4-yl)-2-naphthalen-1-ylbenzo[b]carbazole;5-(2-naphthalen-2-yl-6,7-diphenylquinazolin-4-yl)-2-phenylbenzo[b]carbazole;1-naphthalen-1-yl-5-[2-phenyl-6-(9-phenylcarbazol-2-yl)quinazolin-4-yl]benzo[b]carbazole
CID 157308018
5-[4-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621051
6-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)phenyl]-2-phenylthieno[3,2-c]carbazole
CID 118229475
6-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylthieno[3,2-c]carbazole
CID 118229504
1-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-3-(4-phenylphenyl)benzo[f]quinazoline
CID 121401887
9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-5,12-diphenylindolo[3,2-c]carbazole
CID 122501672
4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
6-naphthalen-1-yl-1,3,9-triphenylcarbazole
CID 118448580
3-phenyl-5-[7-phenyl-2-(9-phenylcarbazol-3-yl)quinazolin-4-yl]benzo[b]carbazole
CID 146540884

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine?
The IUPAC name of 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine (CID 145381119) is 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine is CC/C=C\c1c(C)ccc2c1c1cccc(-c3ccc4c(c3)c3cc5ccccc5cc3n4-c3nc(-c4ccncc4)nc4cc(-c5ccccc5)sc34)c1n2-c1ccccc1.
What is the InChIKey of 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine?
The InChIKey is KZTQRCMRYVVLPI-YQLNASGTSA-N. The full InChI is InChI=1S/C56H39N5S/c1-3-4-20-42-35(2)23-25-49-52(42)44-22-13-21-43(53(44)60(49)41-18-9-6-10-19-41)40-24-26-48-45(32-40)46-31-38-16-11-12-17-39(38)33-50(46)61(48)56-54-47(34-51(62-54)36-14-7-5-8-15-36)58-55(59-56)37-27-29-57-30-28-37/h4-34H,3H2,1-2H3/b20-4-.
What are the key properties of 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine?
4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine has a molecular weight of 814.03 g/mol, XLogP of 15.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(Z)-but-1-enyl]-6-methyl-9-phenylcarbazol-1-yl]benzo[b]carbazol-5-yl]-6-phenyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 145381119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).