5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole

C37H26N2S — CID 126674962

IUPAC5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole
SMILESC=C/C=C\c1c(C)sc2cc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)ccc12
InChIInChI=1S/C37H26N2S/c1-3-4-14-27-24(2)40-37-21-26(19-20-30(27)37)39-34-18-11-9-16-29(34)32-22-31-28-15-8-10-17-33(28)38(35(31)23-36(32)39)25-12-6-5-7-13-25/h3-23H,1H2,2H3/b14-4-
InChIKeyQIOYGIHXOGDENU-CPSFFCFKSA-N
MW530.70 g/mol
LogP10.60
Rot. Bonds4

About 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole

5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole (PubChem CID 126674962) has the molecular formula C37H26N2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

Compound Name5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole
PubChem CID126674962
Molecular FormulaC37H26N2S
Molecular Weight530.70 g/mol
Exact Mass530.18
IUPAC Name5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole
SMILESC=C/C=C\c1c(C)sc2cc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)ccc12
InChIInChI=1S/C37H26N2S/c1-3-4-14-27-24(2)40-37-21-26(19-20-30(27)37)39-34-18-11-9-16-29(34)32-22-31-28-15-8-10-17-33(28)38(35(31)23-36(32)39)25-12-6-5-7-13-25/h3-23H,1H2,2H3/b14-4-
InChIKeyQIOYGIHXOGDENU-CPSFFCFKSA-N
XLogP10.60
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole?
The IUPAC name of 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole (CID 126674962) is 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole.
What is the SMILES notation for 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole?
The canonical SMILES for 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole is C=C/C=C\c1c(C)sc2cc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)ccc12.
What is the InChIKey of 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole?
The InChIKey is QIOYGIHXOGDENU-CPSFFCFKSA-N. The full InChI is InChI=1S/C37H26N2S/c1-3-4-14-27-24(2)40-37-21-26(19-20-30(27)37)39-34-18-11-9-16-29(34)32-22-31-28-15-8-10-17-33(28)38(35(31)23-36(32)39)25-12-6-5-7-13-25/h3-23H,1H2,2H3/b14-4-.
What are the key properties of 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole?
5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole has a molecular weight of 530.70 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-6-yl]-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 126674962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).