2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole

C37H22N2OS — CID 167453830

IUPAC2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole
SMILESc1ccc2c(c1)oc1ccc3sc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)nc3c12
InChIInChI=1S/C37H22N2OS/c1-4-10-30-27(7-1)28-8-2-5-11-31(28)39(30)26-19-17-24(18-20-26)23-13-15-25(16-14-23)37-38-36-34(41-37)22-21-33-35(36)29-9-3-6-12-32(29)40-33/h1-22H
InChIKeyCXUKOCJJNDBFMJ-UHFFFAOYSA-N
MW542.66 g/mol
LogP10.63
Rot. Bonds3

About 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole

2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole (PubChem CID 167453830) has the molecular formula C37H22N2OS and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole
PubChem CID167453830
Molecular FormulaC37H22N2OS
Molecular Weight542.66 g/mol
Exact Mass542.15
IUPAC Name2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole
SMILESc1ccc2c(c1)oc1ccc3sc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)nc3c12
InChIInChI=1S/C37H22N2OS/c1-4-10-30-27(7-1)28-8-2-5-11-31(28)39(30)26-19-17-24(18-20-26)23-13-15-25(16-14-23)37-38-36-34(41-37)22-21-33-35(36)29-9-3-6-12-32(29)40-33/h1-22H
InChIKeyCXUKOCJJNDBFMJ-UHFFFAOYSA-N
XLogP10.63
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

18-[4-(4-carbazol-9-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085802
2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454010
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167453937
9-[4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]phenyl]carbazole
CID 163638937
9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 163531288
9-(4-dibenzofuran-2-ylphenyl)carbazole
CID 130326818
9-[4-[8-(4-carbazol-9-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 118148524
16-[4-(3,5-diphenylphenyl)phenyl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122465837
9-[4-(8-phenyldibenzofuran-2-yl)phenyl]carbazole
CID 58536267
8-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-b]pyridine
CID 122693136
7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7-N,17-N-bis(4-carbazol-9-ylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine
CID 162483420
9-[4-[4-(4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 167032163

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole (CID 167453830) is 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole is c1ccc2c(c1)oc1ccc3sc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)nc3c12.
What is the InChIKey of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole?
The InChIKey is CXUKOCJJNDBFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2OS/c1-4-10-30-27(7-1)28-8-2-5-11-31(28)39(30)26-19-17-24(18-20-26)23-13-15-25(16-14-23)37-38-36-34(41-37)22-21-33-35(36)29-9-3-6-12-32(29)40-33/h1-22H.
What are the key properties of 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole?
2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole has a molecular weight of 542.66 g/mol, XLogP of 10.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 167453830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).