7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole

C40H21N3OS2 — CID 129225008

IUPAC7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc2c(c1)oc1ccc(-c3nc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)nc4c3sc3ccccc34)cc12
InChIInChI=1S/C40H21N3OS2/c1-5-13-30-23(9-1)27-20-29-25-11-3-7-15-34(25)45-36(29)21-31(27)43(30)40-41-37(39-38(42-40)26-12-4-8-16-35(26)46-39)22-17-18-33-28(19-22)24-10-2-6-14-32(24)44-33/h1-21H
InChIKeyKAGBSKHNSXULTH-UHFFFAOYSA-N
MW623.76 g/mol
LogP11.88
Rot. Bonds2

About 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole

7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole (PubChem CID 129225008) has the molecular formula C40H21N3OS2 and a molecular weight of 623.76 g/mol. Its IUPAC name is 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
PubChem CID129225008
Molecular FormulaC40H21N3OS2
Molecular Weight623.76 g/mol
Exact Mass623.11
IUPAC Name7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc2c(c1)oc1ccc(-c3nc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)nc4c3sc3ccccc34)cc12
InChIInChI=1S/C40H21N3OS2/c1-5-13-30-23(9-1)27-20-29-25-11-3-7-15-34(25)45-36(29)21-31(27)43(30)40-41-37(39-38(42-40)26-12-4-8-16-35(26)46-39)22-17-18-33-28(19-22)24-10-2-6-14-32(24)44-33/h1-21H
InChIKeyKAGBSKHNSXULTH-UHFFFAOYSA-N
XLogP11.88
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129224970
6-carbazol-9-yl-8-phenyl-10,14-dithia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene;6-carbazol-9-yl-8-phenyl-10-oxa-14-thia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene;6-carbazol-9-yl-8-phenyl-14-oxa-10-thia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 157393597
9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
CID 163955672
11-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-b]carbazole;11-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 160535633
2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571288
16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-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 126718603
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
16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 140905713
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978555
9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335364
4-dibenzofuran-3-yl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(7-phenylindolo[2,3-b]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163487236
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333587

Frequently Asked Questions

What is the IUPAC name of 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole (CID 129225008) is 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole is c1ccc2c(c1)oc1ccc(-c3nc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)nc4c3sc3ccccc34)cc12.
What is the InChIKey of 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is KAGBSKHNSXULTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3OS2/c1-5-13-30-23(9-1)27-20-29-25-11-3-7-15-34(25)45-36(29)21-31(27)43(30)40-41-37(39-38(42-40)26-12-4-8-16-35(26)46-39)22-17-18-33-28(19-22)24-10-2-6-14-32(24)44-33/h1-21H.
What are the key properties of 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole?
7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 623.76 g/mol, XLogP of 11.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 129225008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).