6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole

C46H33N3S2 — CID 168740940

IUPAC6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole
SMILESCCc1ccc2nc(-c3ccc4c(c3)c3cc(-c5nc6ccc(CC)cc6s5)ccc3n4-c3ccc(-c4ccc5ccccc5c4)cc3)sc2c1
InChIInChI=1S/C46H33N3S2/c1-3-28-9-19-39-43(23-28)50-45(47-39)34-15-21-41-37(26-34)38-27-35(46-48-40-20-10-29(4-2)24-44(40)51-46)16-22-42(38)49(41)36-17-13-31(14-18-36)33-12-11-30-7-5-6-8-32(30)25-33/h5-27H,3-4H2,1-2H3
InChIKeyABYNDZSHZNDBPN-UHFFFAOYSA-N
MW691.93 g/mol
LogP13.28
Rot. Bonds6

About 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole

6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole (PubChem CID 168740940) has the molecular formula C46H33N3S2 and a molecular weight of 691.93 g/mol. Its IUPAC name is 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole
PubChem CID168740940
Molecular FormulaC46H33N3S2
Molecular Weight691.93 g/mol
Exact Mass691.21
IUPAC Name6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole
SMILESCCc1ccc2nc(-c3ccc4c(c3)c3cc(-c5nc6ccc(CC)cc6s5)ccc3n4-c3ccc(-c4ccc5ccccc5c4)cc3)sc2c1
InChIInChI=1S/C46H33N3S2/c1-3-28-9-19-39-43(23-28)50-45(47-39)34-15-21-41-37(26-34)38-27-35(46-48-40-20-10-29(4-2)24-44(40)51-46)16-22-42(38)49(41)36-17-13-31(14-18-36)33-12-11-30-7-5-6-8-32(30)25-33/h5-27H,3-4H2,1-2H3
InChIKeyABYNDZSHZNDBPN-UHFFFAOYSA-N
XLogP13.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.93
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzothiazole
CID 145306641
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-naphthalen-2-yl-1,3-benzoxazole;2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 160563783
3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118231204
2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453330
9-(4-ethylphenyl)-3-[6-[6-[9-(4-ethylphenyl)-6-phenylcarbazol-3-yl]-2-pyridinyl]-2-pyridinyl]-6-phenylcarbazole
CID 59758289
3,6-bis[4-(3,6-diethylcarbazol-9-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59307006
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916
9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 126585577
2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole;2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-6-naphthalen-2-yl-1,3-benzothiazole;2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzothiazole;2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzothiazole
CID 158529006
2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole
CID 129122301
5-[4-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[b]carbazole
CID 167032394

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole (CID 168740940) is 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole is CCc1ccc2nc(-c3ccc4c(c3)c3cc(-c5nc6ccc(CC)cc6s5)ccc3n4-c3ccc(-c4ccc5ccccc5c4)cc3)sc2c1.
What is the InChIKey of 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole?
The InChIKey is ABYNDZSHZNDBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3S2/c1-3-28-9-19-39-43(23-28)50-45(47-39)34-15-21-41-37(26-34)38-27-35(46-48-40-20-10-29(4-2)24-44(40)51-46)16-22-42(38)49(41)36-17-13-31(14-18-36)33-12-11-30-7-5-6-8-32(30)25-33/h5-27H,3-4H2,1-2H3.
What are the key properties of 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole?
6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole has a molecular weight of 691.93 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[6-(6-ethyl-1,3-benzothiazol-2-yl)-9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 168740940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).