12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole

C40H21N3OS2 — CID 129224986

IUPAC12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)nc4sc5ccccc5c34)cccc12
InChIInChI=1S/C40H21N3OS2/c1-5-16-29-22(10-1)24-20-21-33-34(26-12-3-7-18-31(26)45-33)37(24)43(29)40-41-36(35-27-13-4-8-19-32(27)46-39(35)42-40)28-15-9-14-25-23-11-2-6-17-30(23)44-38(25)28/h1-21H
InChIKeyNDGGTHQQHCWDDX-UHFFFAOYSA-N
MW623.76 g/mol
LogP11.88
Rot. Bonds2

About 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole

12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 129224986) has the molecular formula C40H21N3OS2 and a molecular weight of 623.76 g/mol. Its IUPAC name is 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID129224986
Molecular FormulaC40H21N3OS2
Molecular Weight623.76 g/mol
Exact Mass623.11
IUPAC Name12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)nc4sc5ccccc5c34)cccc12
InChIInChI=1S/C40H21N3OS2/c1-5-16-29-22(10-1)24-20-21-33-34(26-12-3-7-18-31(26)45-33)37(24)43(29)40-41-36(35-27-13-4-8-19-32(27)46-39(35)42-40)28-15-9-14-25-23-11-2-6-17-30(23)44-38(25)28/h1-21H
InChIKeyNDGGTHQQHCWDDX-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

12-(4-dibenzofuran-4-ylquinazolin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 71291213
4-dibenzofuran-4-yl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118551328
4-dibenzofuran-4-yl-2-(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[3,2-d]pyrimidine
CID 118551427
12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
CID 138569003
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 166821324
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 129224842
26-(4-phenylquinazolin-2-yl)-4,15-dithia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene;26-(4-phenylquinazolin-2-yl)-4-oxa-15-thia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 165057098
24-(4-dibenzofuran-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-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-undecaene;24-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-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-undecaene;24-(4-dibenzothiophen-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-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-undecaene
CID 160908163
12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 164933059
6-dibenzofuran-4-yl-1-(3-dibenzothiophen-1-ylphenyl)-9-(4-phenylquinazolin-2-yl)carbazole;ethane
CID 142569321
13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 163943439
10-[4-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271840

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole (CID 129224986) is 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)nc4sc5ccccc5c34)cccc12.
What is the InChIKey of 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is NDGGTHQQHCWDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3OS2/c1-5-16-29-22(10-1)24-20-21-33-34(26-12-3-7-18-31(26)45-33)37(24)43(29)40-41-36(35-27-13-4-8-19-32(27)46-39(35)42-40)28-15-9-14-25-23-11-2-6-17-30(23)44-38(25)28/h1-21H.
What are the key properties of 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]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 12-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 129224986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).