2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole

C48H37N3S — CID 134222559

IUPAC2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole
SMILESC=C/C=C\c1c(C)c2c(n1-c1ccc(-c3ccc4sc5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c4c3)cc1)=CCC(C)C=2
InChIInChI=1S/C48H37N3S/c1-4-5-16-44-32(3)39-27-31(2)17-24-45(39)51(44)38-22-18-33(19-23-38)36-20-25-46-40(28-36)41-29-37(21-26-47(41)52-46)48-49-42(34-12-8-6-9-13-34)30-43(50-48)35-14-10-7-11-15-35/h4-16,18-31H,1,17H2,2-3H3/b16-5-
InChIKeyBZXZDUHSHXJAMK-BNCCVWRVSA-N
MW687.91 g/mol
LogP11.41
Rot. Bonds7

About 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole

2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole (PubChem CID 134222559) has the molecular formula C48H37N3S and a molecular weight of 687.91 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole
PubChem CID134222559
Molecular FormulaC48H37N3S
Molecular Weight687.91 g/mol
Exact Mass687.27
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole
SMILESC=C/C=C\c1c(C)c2c(n1-c1ccc(-c3ccc4sc5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c4c3)cc1)=CCC(C)C=2
InChIInChI=1S/C48H37N3S/c1-4-5-16-44-32(3)39-27-31(2)17-24-45(39)51(44)38-22-18-33(19-23-38)36-20-25-46-40(28-36)41-29-37(21-26-47(41)52-46)48-49-42(34-12-8-6-9-13-34)30-43(50-48)35-14-10-7-11-15-35/h4-16,18-31H,1,17H2,2-3H3/b16-5-
InChIKeyBZXZDUHSHXJAMK-BNCCVWRVSA-N
XLogP11.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole (CID 134222559) is 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole is C=C/C=C\c1c(C)c2c(n1-c1ccc(-c3ccc4sc5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c4c3)cc1)=CCC(C)C=2.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole?
The InChIKey is BZXZDUHSHXJAMK-BNCCVWRVSA-N. The full InChI is InChI=1S/C48H37N3S/c1-4-5-16-44-32(3)39-27-31(2)17-24-45(39)51(44)38-22-18-33(19-23-38)36-20-25-46-40(28-36)41-29-37(21-26-47(41)52-46)48-49-42(34-12-8-6-9-13-34)30-43(50-48)35-14-10-7-11-15-35/h4-16,18-31H,1,17H2,2-3H3/b16-5-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole?
2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole has a molecular weight of 687.91 g/mol, XLogP of 11.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-3,5-dimethyl-5,6-dihydroindole is sourced from PubChem (CID 134222559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).