3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole

C43H28N2OS — CID 167110218

IUPAC3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole
SMILESC=C/C=C\c1c(C)n(-c2cccc3oc4ccccc4c23)c2c1ccc1c3ccccc3n(-c3cccc4sc5ccccc5c34)c12
InChIInChI=1S/C43H28N2OS/c1-3-4-13-27-26(2)44(34-18-11-21-37-40(34)31-15-6-9-20-36(31)46-37)42-29(27)24-25-30-28-14-5-8-17-33(28)45(43(30)42)35-19-12-23-39-41(35)32-16-7-10-22-38(32)47-39/h3-25H,1H2,2H3/b13-4-
InChIKeyVDCOTIQLIRDVEC-PQMHYQBVSA-N
MW620.78 g/mol
LogP12.50
Rot. Bonds4

About 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole

3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole (PubChem CID 167110218) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole
PubChem CID167110218
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole
SMILESC=C/C=C\c1c(C)n(-c2cccc3oc4ccccc4c23)c2c1ccc1c3ccccc3n(-c3cccc4sc5ccccc5c34)c12
InChIInChI=1S/C43H28N2OS/c1-3-4-13-27-26(2)44(34-18-11-21-37-40(34)31-15-6-9-20-36(31)46-37)42-29(27)24-25-30-28-14-5-8-17-33(28)45(43(30)42)35-19-12-23-39-41(35)32-16-7-10-22-38(32)47-39/h3-25H,1H2,2H3/b13-4-
InChIKeyVDCOTIQLIRDVEC-PQMHYQBVSA-N
XLogP12.50
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole
CID 90291742
3-[(1Z)-buta-1,3-dienyl]-1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-1-yl]-2-methylindole
CID 170086967
12-dibenzofuran-1-yl-5-dibenzothiophen-4-ylindolo[3,2-c]carbazole
CID 168744266
9-(7-dibenzofuran-2-yldibenzothiophen-1-yl)carbazole
CID 170688601
9-(8-dibenzofuran-1-yldibenzothiophen-1-yl)carbazole
CID 170286447
3-[3-(3-carbazol-9-ylphenyl)phenyl]-9-dibenzofuran-1-ylcarbazole;3-(3-carbazol-9-yl-5-phenylphenyl)-9-dibenzofuran-1-ylcarbazole;3-[3-(3-carbazol-9-ylphenyl)phenyl]-9-dibenzothiophen-1-ylcarbazole
CID 159327948
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
14-dibenzofuran-1-yl-15,16-bis(ethenyl)-14-azatetracyclo[15.4.0.02,7.08,13]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 142363423
3-dibenzofuran-4-yl-9-dibenzothiophen-1-ylcarbazole
CID 118458137
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
9-[4-[6-[3-[(1Z)-buta-1,3-dienyl]-2-methylindol-1-yl]dibenzofuran-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 170124774
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158544

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole (CID 167110218) is 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole is C=C/C=C\c1c(C)n(-c2cccc3oc4ccccc4c23)c2c1ccc1c3ccccc3n(-c3cccc4sc5ccccc5c34)c12.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole?
The InChIKey is VDCOTIQLIRDVEC-PQMHYQBVSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-3-4-13-27-26(2)44(34-18-11-21-37-40(34)31-15-6-9-20-36(31)46-37)42-29(27)24-25-30-28-14-5-8-17-33(28)45(43(30)42)35-19-12-23-39-41(35)32-16-7-10-22-38(32)47-39/h3-25H,1H2,2H3/b13-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole?
3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole has a molecular weight of 620.78 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole is sourced from PubChem (CID 167110218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).