5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole

C42H31N3S — CID 166945412

IUPAC5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole
SMILESCN1C2=C(C(n3c4ccccc4c4cc5ccccc5cc43)=NC1c1ccc3c(c1)sc1ccccc13)c1ccccc1C2(C)C
InChIInChI=1S/C42H31N3S/c1-42(2)33-17-9-6-16-31(33)38-39(42)44(3)40(27-20-21-30-29-15-8-11-19-36(29)46-37(30)24-27)43-41(38)45-34-18-10-7-14-28(34)32-22-25-12-4-5-13-26(25)23-35(32)45/h4-24,40H,1-3H3
InChIKeyNECVQMAJPOAIRP-UHFFFAOYSA-N
MW609.80 g/mol
LogP10.91
Rot. Bonds1

About 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole

5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole (PubChem CID 166945412) has the molecular formula C42H31N3S and a molecular weight of 609.80 g/mol. Its IUPAC name is 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole.

Molecular Properties

Compound Name5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole
PubChem CID166945412
Molecular FormulaC42H31N3S
Molecular Weight609.80 g/mol
Exact Mass609.22
IUPAC Name5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole
SMILESCN1C2=C(C(n3c4ccccc4c4cc5ccccc5cc43)=NC1c1ccc3c(c1)sc1ccccc13)c1ccccc1C2(C)C
InChIInChI=1S/C42H31N3S/c1-42(2)33-17-9-6-16-31(33)38-39(42)44(3)40(27-20-21-30-29-15-8-11-19-36(29)46-37(30)24-27)43-41(38)45-34-18-10-7-14-28(34)32-22-25-12-4-5-13-26(25)23-35(32)45/h4-24,40H,1-3H3
InChIKeyNECVQMAJPOAIRP-UHFFFAOYSA-N
XLogP10.91
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-dibenzothiophen-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)benzo[b]carbazole
CID 137433801
2-benzo[b]carbazol-5-yl-4-dibenzothiophen-3-yl-1,4-dihydro-[1]benzofuro[2,3-d]pyrimidine
CID 137433804
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 169014751
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
5-[5-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzo[b]carbazole
CID 172500432
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130333924
11-[3-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130334510
7-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 130334173
7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-b]carbazole;7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 159655404
5-[4-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzo[b]carbazole
CID 146621642

Frequently Asked Questions

What is the IUPAC name of 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole?
The IUPAC name of 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole (CID 166945412) is 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole.
What is the SMILES notation for 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole?
The canonical SMILES for 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole is CN1C2=C(C(n3c4ccccc4c4cc5ccccc5cc43)=NC1c1ccc3c(c1)sc1ccccc13)c1ccccc1C2(C)C.
What is the InChIKey of 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole?
The InChIKey is NECVQMAJPOAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3S/c1-42(2)33-17-9-6-16-31(33)38-39(42)44(3)40(27-20-21-30-29-15-8-11-19-36(29)46-37(30)24-27)43-41(38)45-34-18-10-7-14-28(34)32-22-25-12-4-5-13-26(25)23-35(32)45/h4-24,40H,1-3H3.
What are the key properties of 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole?
5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole has a molecular weight of 609.80 g/mol, XLogP of 10.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole is sourced from PubChem (CID 166945412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).