4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole

C50H42N4S2 — CID 122233114

IUPAC4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole
SMILESCCCCc1nc(-c2nc(CCCC)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)s2)sc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C50H42N4S2/c1-3-5-23-41-47(33-27-29-45-39(31-33)37-21-13-15-25-43(37)53(45)35-17-9-7-10-18-35)55-49(51-41)50-52-42(24-6-4-2)48(56-50)34-28-30-46-40(32-34)38-22-14-16-26-44(38)54(46)36-19-11-8-12-20-36/h7-22,25-32H,3-6,23-24H2,1-2H3
InChIKeyKGBYFSLFKMELEH-UHFFFAOYSA-N
MW763.05 g/mol
LogP14.48
Rot. Bonds11

About 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole

4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole (PubChem CID 122233114) has the molecular formula C50H42N4S2 and a molecular weight of 763.05 g/mol. Its IUPAC name is 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole
PubChem CID122233114
Molecular FormulaC50H42N4S2
Molecular Weight763.05 g/mol
Exact Mass762.29
IUPAC Name4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole
SMILESCCCCc1nc(-c2nc(CCCC)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)s2)sc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C50H42N4S2/c1-3-5-23-41-47(33-27-29-45-39(31-33)37-21-13-15-25-43(37)53(45)35-17-9-7-10-18-35)55-49(51-41)50-52-42(24-6-4-2)48(56-50)34-28-30-46-40(32-34)38-22-14-16-26-44(38)54(46)36-19-11-8-12-20-36/h7-22,25-32H,3-6,23-24H2,1-2H3
InChIKeyKGBYFSLFKMELEH-UHFFFAOYSA-N
XLogP14.48
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.05
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172469230
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 122215852
1,2-Bis[2-methyl-5-(9-ethyl-9H-carbazole-3-yl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102047352
2-[5-(3,6-Ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole
CID 102218225
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172441703
3-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]carbazol-9-yl]-N,N-dimethylpropan-1-amine
CID 172442835
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 172451679
2-[(E)-2-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 10951249
2,2',2'',2'''-(Benzene-1,2,4,5-tetrayl)tetrakis(1,3-benzothiazole)
CID 71366088
2-(9-Ethylcarbazol-3-yl)-1,3-benzothiazole
CID 10758683
2,5-Bis(9H-carbazol-9-yl)thiophene
CID 57615735

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole?
The IUPAC name of 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole (CID 122233114) is 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole?
The canonical SMILES for 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole is CCCCc1nc(-c2nc(CCCC)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)s2)sc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole?
The InChIKey is KGBYFSLFKMELEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4S2/c1-3-5-23-41-47(33-27-29-45-39(31-33)37-21-13-15-25-43(37)53(45)35-17-9-7-10-18-35)55-49(51-41)50-52-42(24-6-4-2)48(56-50)34-28-30-46-40(32-34)38-22-14-16-26-44(38)54(46)36-19-11-8-12-20-36/h7-22,25-32H,3-6,23-24H2,1-2H3.
What are the key properties of 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole?
4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole has a molecular weight of 763.05 g/mol, XLogP of 14.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[4-butyl-5-(9-phenylcarbazol-3-yl)-1,3-thiazol-2-yl]-5-(9-phenylcarbazol-3-yl)-1,3-thiazole is sourced from PubChem (CID 122233114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).