3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole

C46H33N3S — CID 134223576

IUPAC3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole
SMILESC/C=C\C=C(/C)n1c2ccccc2c2cc(-c3ccc4sc5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c4c3)ccc21
InChIInChI=1S/C46H33N3S/c1-3-4-13-30(2)49-42-19-12-11-18-36(42)37-26-33(20-23-43(37)49)34-21-24-44-38(27-34)39-28-35(22-25-45(39)50-44)41-29-40(31-14-7-5-8-15-31)47-46(48-41)32-16-9-6-10-17-32/h3-29H,1-2H3/b4-3-,30-13+
InChIKeyGFEQWBBKUYPXBO-ISWLKTQMSA-N
MW659.86 g/mol
LogP13.06
Rot. Bonds6

About 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole

3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole (PubChem CID 134223576) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole.

Molecular Properties

Compound Name3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole
PubChem CID134223576
Molecular FormulaC46H33N3S
Molecular Weight659.86 g/mol
Exact Mass659.24
IUPAC Name3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole
SMILESC/C=C\C=C(/C)n1c2ccccc2c2cc(-c3ccc4sc5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c4c3)ccc21
InChIInChI=1S/C46H33N3S/c1-3-4-13-30(2)49-42-19-12-11-18-36(42)37-26-33(20-23-43(37)49)34-21-24-44-38(27-34)39-28-35(22-25-45(39)50-44)41-29-40(31-14-7-5-8-15-31)47-46(48-41)32-16-9-6-10-17-32/h3-29H,1-2H3/b4-3-,30-13+
InChIKeyGFEQWBBKUYPXBO-ISWLKTQMSA-N
XLogP13.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 513.06
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 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole?
The IUPAC name of 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole (CID 134223576) is 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole.
What is the SMILES notation for 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole?
The canonical SMILES for 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole is C/C=C\C=C(/C)n1c2ccccc2c2cc(-c3ccc4sc5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c4c3)ccc21.
What is the InChIKey of 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole?
The InChIKey is GFEQWBBKUYPXBO-ISWLKTQMSA-N. The full InChI is InChI=1S/C46H33N3S/c1-3-4-13-30(2)49-42-19-12-11-18-36(42)37-26-33(20-23-43(37)49)34-21-24-44-38(27-34)39-28-35(22-25-45(39)50-44)41-29-40(31-14-7-5-8-15-31)47-46(48-41)32-16-9-6-10-17-32/h3-29H,1-2H3/b4-3-,30-13+.
What are the key properties of 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole?
3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole has a molecular weight of 659.86 g/mol, XLogP of 13.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-[(2E,4Z)-hexa-2,4-dien-2-yl]carbazole is sourced from PubChem (CID 134223576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).