2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole

C41H22N2OS2 — CID 167453317

IUPAC2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole
SMILESc1ccc2cc(-c3cc4oc5ccccc5c4c4sc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)nc34)ccc2c1
InChIInChI=1S/C41H22N2OS2/c1-2-10-24-21-25(18-17-23(24)9-1)31-22-34-36(30-13-4-7-15-33(30)44-34)40-37(31)42-41(46-40)43-32-14-6-3-11-26(32)28-19-20-29-27-12-5-8-16-35(27)45-39(29)38(28)43/h1-22H
InChIKeyFJMPSIIAGNIOJD-UHFFFAOYSA-N
MW622.77 g/mol
LogP12.48
Rot. Bonds2

About 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole

2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole (PubChem CID 167453317) has the molecular formula C41H22N2OS2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole
PubChem CID167453317
Molecular FormulaC41H22N2OS2
Molecular Weight622.77 g/mol
Exact Mass622.12
IUPAC Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole
SMILESc1ccc2cc(-c3cc4oc5ccccc5c4c4sc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)nc34)ccc2c1
InChIInChI=1S/C41H22N2OS2/c1-2-10-24-21-25(18-17-23(24)9-1)31-22-34-36(30-13-4-7-15-33(30)44-34)40-37(31)42-41(46-40)43-32-14-6-3-11-26(32)28-19-20-29-27-12-5-8-16-35(27)45-39(29)38(28)43/h1-22H
InChIKeyFJMPSIIAGNIOJD-UHFFFAOYSA-N
XLogP12.48
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 166495980
12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574969
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946498
9-(4-dibenzofuran-1-yl-6-naphtho[1,2-b][1]benzothiol-2-yl-1,3,5-triazin-2-yl)carbazole
CID 146657971
5-[3-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzo[b]carbazole
CID 163771493
2-benzo[a]carbazol-11-yl-4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167289432
12-(3-dibenzofuran-1-yl-4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 171612078
2-naphthalen-2-yl-4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130222307
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 129224914
4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252912
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163773711

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole?
The IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole (CID 167453317) is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole?
The canonical SMILES for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole is c1ccc2cc(-c3cc4oc5ccccc5c4c4sc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)nc34)ccc2c1.
What is the InChIKey of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole?
The InChIKey is FJMPSIIAGNIOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N2OS2/c1-2-10-24-21-25(18-17-23(24)9-1)31-22-34-36(30-13-4-7-15-33(30)44-34)40-37(31)42-41(46-40)43-32-14-6-3-11-26(32)28-19-20-29-27-12-5-8-16-35(27)45-39(29)38(28)43/h1-22H.
What are the key properties of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole?
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole has a molecular weight of 622.77 g/mol, XLogP of 12.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 167453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).