5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole

C40H25N3S2 — CID 90077216

IUPAC5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESC1=NC(n2c3cc(-c4ccccc4)ccc3c3c4sc5ccccc5c4ccc32)NC(c2cccc3c2sc2ccccc23)=C1
InChIInChI=1S/C40H25N3S2/c1-2-9-24(10-3-1)25-17-18-31-34(23-25)43(33-20-19-29-27-12-5-7-16-36(27)45-39(29)37(31)33)40-41-22-21-32(42-40)30-14-8-13-28-26-11-4-6-15-35(26)44-38(28)30/h1-23,40,42H
InChIKeyVBASIAHBNJXWDS-UHFFFAOYSA-N
MW611.80 g/mol
LogP11.37
Rot. Bonds3

About 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole

5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 90077216) has the molecular formula C40H25N3S2 and a molecular weight of 611.80 g/mol. Its IUPAC name is 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID90077216
Molecular FormulaC40H25N3S2
Molecular Weight611.80 g/mol
Exact Mass611.15
IUPAC Name5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESC1=NC(n2c3cc(-c4ccccc4)ccc3c3c4sc5ccccc5c4ccc32)NC(c2cccc3c2sc2ccccc23)=C1
InChIInChI=1S/C40H25N3S2/c1-2-9-24(10-3-1)25-17-18-31-34(23-25)43(33-20-19-29-27-12-5-7-16-36(27)45-39(29)37(31)33)40-41-22-21-32(42-40)30-14-8-13-28-26-11-4-6-15-35(26)44-38(28)30/h1-23,40,42H
InChIKeyVBASIAHBNJXWDS-UHFFFAOYSA-N
XLogP11.37
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole
CID 90051095
5-methyl-2-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 167224268
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
9-[4-dibenzothiophen-4-yl-6-(2-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2,7-diphenylcarbazole
CID 168742559
5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139307553
CID 145238290
CID 145238290
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 121263645
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
3-(4-bromophenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 89448363

Frequently Asked Questions

What is the IUPAC name of 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 90077216) is 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole is C1=NC(n2c3cc(-c4ccccc4)ccc3c3c4sc5ccccc5c4ccc32)NC(c2cccc3c2sc2ccccc23)=C1.
What is the InChIKey of 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is VBASIAHBNJXWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S2/c1-2-9-24(10-3-1)25-17-18-31-34(23-25)43(33-20-19-29-27-12-5-7-16-36(27)45-39(29)37(31)33)40-41-22-21-32(42-40)30-14-8-13-28-26-11-4-6-15-35(26)44-38(28)30/h1-23,40,42H.
What are the key properties of 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole?
5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 611.80 g/mol, XLogP of 11.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 90077216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).