2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine

C52H31N3OS2 — CID 166962810

IUPAC2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(C2=NC(c3ccc4c(c3)sc3ccc(-c5ccc6c(c5)sc5ccc(-n7c8ccccc8c8ccccc87)cc56)cc34)Nc3oc4ccccc4c32)cc1
InChIInChI=1S/C52H31N3OS2/c1-2-10-30(11-3-1)50-49-39-14-6-9-17-44(39)56-52(49)54-51(53-50)33-19-23-37-40-26-31(20-24-45(40)57-48(37)28-33)32-18-22-38-41-29-34(21-25-46(41)58-47(38)27-32)55-42-15-7-4-12-35(42)36-13-5-8-16-43(36)55/h1-29,51,54H
InChIKeyYNUODMXBIUYOET-UHFFFAOYSA-N
MW777.97 g/mol
LogP14.89
Rot. Bonds4

About 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine

2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 166962810) has the molecular formula C52H31N3OS2 and a molecular weight of 777.97 g/mol. Its IUPAC name is 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine
PubChem CID166962810
Molecular FormulaC52H31N3OS2
Molecular Weight777.97 g/mol
Exact Mass777.19
IUPAC Name2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(C2=NC(c3ccc4c(c3)sc3ccc(-c5ccc6c(c5)sc5ccc(-n7c8ccccc8c8ccccc87)cc56)cc34)Nc3oc4ccccc4c32)cc1
InChIInChI=1S/C52H31N3OS2/c1-2-10-30(11-3-1)50-49-39-14-6-9-17-44(39)56-52(49)54-51(53-50)33-19-23-37-40-26-31(20-24-45(40)57-48(37)28-33)32-18-22-38-41-29-34(21-25-46(41)58-47(38)27-32)55-42-15-7-4-12-35(42)36-13-5-8-16-43(36)55/h1-29,51,54H
InChIKeyYNUODMXBIUYOET-UHFFFAOYSA-N
XLogP14.89
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 514.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(7-dibenzofuran-3-yldibenzothiophen-2-yl)carbazole
CID 170278114
9-(7-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170278398
3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile
CID 166962442
9-[7-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzothiophen-2-yl]carbazole
CID 169010720
9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
CID 166962552
9-[17-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
CID 146664251
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(8-phenyldibenzofuran-2-yl)carbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole;9-(8-phenyldibenzothiophen-2-yl)-3-[9-(8-phenyldibenzothiophen-2-yl)carbazol-3-yl]carbazole
CID 161271655
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]carbazole
CID 166962570
9-(8-phenyldibenzothiophen-2-yl)-2-[6-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555390
9-[7-[7-(2,6-diphenyl-4-pyridinyl)dibenzothiophen-2-yl]dibenzofuran-3-yl]carbazole
CID 169011595
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-[7-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]carbazole
CID 169011175

Frequently Asked Questions

What is the IUPAC name of 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine (CID 166962810) is 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine is c1ccc(C2=NC(c3ccc4c(c3)sc3ccc(-c5ccc6c(c5)sc5ccc(-n7c8ccccc8c8ccccc87)cc56)cc34)Nc3oc4ccccc4c32)cc1.
What is the InChIKey of 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is YNUODMXBIUYOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS2/c1-2-10-30(11-3-1)50-49-39-14-6-9-17-44(39)56-52(49)54-51(53-50)33-19-23-37-40-26-31(20-24-45(40)57-48(37)28-33)32-18-22-38-41-29-34(21-25-46(41)58-47(38)27-32)55-42-15-7-4-12-35(42)36-13-5-8-16-43(36)55/h1-29,51,54H.
What are the key properties of 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine?
2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 777.97 g/mol, XLogP of 14.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 166962810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).