2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole

C53H40N3OS+ — CID 144601376

IUPAC2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole
SMILESC[NH+]1C(c2ccccc2)C=C(c2ccc3c(c2)sc2ccccc23)NC1N1c2ccccc2C2C=CC(c3cccc(-c4cccc5c4oc4ccccc45)c3)=CC21
InChIInChI=1S/C53H39N3OS/c1-55-47(33-13-3-2-4-14-33)32-45(37-26-28-43-42-19-7-10-24-50(42)58-51(43)31-37)54-53(55)56-46-22-8-5-17-39(46)40-27-25-35(30-48(40)56)34-15-11-16-36(29-34)38-20-12-21-44-41-18-6-9-23-49(41)57-52(38)44/h2-32,40,47-48,53-54H,1H3/p+1
InChIKeyTUUNGUZHKIXKQQ-UHFFFAOYSA-O
MW766.99 g/mol
LogP11.73
Rot. Bonds5

About 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole

2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole (PubChem CID 144601376) has the molecular formula C53H40N3OS+ and a molecular weight of 766.99 g/mol. Its IUPAC name is 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole
PubChem CID144601376
Molecular FormulaC53H40N3OS+
Molecular Weight766.99 g/mol
Exact Mass766.29
IUPAC Name2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole
SMILESC[NH+]1C(c2ccccc2)C=C(c2ccc3c(c2)sc2ccccc23)NC1N1c2ccccc2C2C=CC(c3cccc(-c4cccc5c4oc4ccccc45)c3)=CC21
InChIInChI=1S/C53H39N3OS/c1-55-47(33-13-3-2-4-14-33)32-45(37-26-28-43-42-19-7-10-24-50(42)58-51(43)31-37)54-53(55)56-46-22-8-5-17-39(46)40-27-25-35(30-48(40)56)34-15-11-16-36(29-34)38-20-12-21-44-41-18-6-9-23-49(41)57-52(38)44/h2-32,40,47-48,53-54H,1H3/p+1
InChIKeyTUUNGUZHKIXKQQ-UHFFFAOYSA-O
XLogP11.73
TPSA32.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole with MolForge

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Related Compounds

12-(7-dibenzofuran-4-yldibenzothiophen-3-yl)-11-phenyl-6a,11a-dihydroindolo[2,3-a]carbazole
CID 170279117
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
3-(3-dibenzofuran-4-ylphenyl)thioxanthen-9-one
CID 69281102
2-[4-[8-(4-methylphenyl)dibenzofuran-4-yl]phenyl]-9-phenyl-4a,9a-dihydrocarbazole
CID 145318401
N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine
CID 168814393
9-(7-dibenzofuran-4-yldibenzothiophen-3-yl)-3,6-diphenylcarbazole
CID 170278460
3-(7-dibenzofuran-4-yldibenzofuran-3-yl)-2-dibenzothiophen-2-yl-4-phenyl-1,2-dihydro-1,3-diazet-3-ium
CID 146541797
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
3-dibenzofuran-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole
CID 170137084
6-dibenzofuran-4-yl-9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-1-(3-dibenzothiophen-3-ylphenyl)carbazole
CID 163840544
3-[3-dibenzofuran-3-yl-5-[7-[3,5-di(dibenzofuran-3-yl)phenyl]triphenylen-2-yl]phenyl]-6-(7-triphenylen-2-yldibenzothiophen-3-yl)dibenzofuran
CID 137458884
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole?
The IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole (CID 144601376) is 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole.
What is the SMILES notation for 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole?
The canonical SMILES for 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole is C[NH+]1C(c2ccccc2)C=C(c2ccc3c(c2)sc2ccccc23)NC1N1c2ccccc2C2C=CC(c3cccc(-c4cccc5c4oc4ccccc45)c3)=CC21.
What is the InChIKey of 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole?
The InChIKey is TUUNGUZHKIXKQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H39N3OS/c1-55-47(33-13-3-2-4-14-33)32-45(37-26-28-43-42-19-7-10-24-50(42)58-51(43)31-37)54-53(55)56-46-22-8-5-17-39(46)40-27-25-35(30-48(40)56)34-15-11-16-36(29-34)38-20-12-21-44-41-18-6-9-23-49(41)57-52(38)44/h2-32,40,47-48,53-54H,1H3/p+1.
What are the key properties of 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole?
2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole has a molecular weight of 766.99 g/mol, XLogP of 11.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole is sourced from PubChem (CID 144601376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).