2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole

C46H33N3S — CID 146532112

IUPAC2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole
SMILESC1=CC2Sc3c(-c4ccc5c6ccccc6n(-c6ccc(C7N=C(c8ccccc8)C=C(c8ccccc8)N7)cc6)c5c4)cccc3C2C=C1
InChIInChI=1S/C46H33N3S/c1-3-12-30(13-4-1)40-29-41(31-14-5-2-6-15-31)48-46(47-40)32-22-25-34(26-23-32)49-42-20-9-7-16-36(42)37-27-24-33(28-43(37)49)35-18-11-19-39-38-17-8-10-21-44(38)50-45(35)39/h1-29,38,44,46-47H
InChIKeyGUIWRVMHXCMIIR-UHFFFAOYSA-N
MW659.86 g/mol
LogP11.27
Rot. Bonds5

About 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole

2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole (PubChem CID 146532112) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole
PubChem CID146532112
Molecular FormulaC46H33N3S
Molecular Weight659.86 g/mol
Exact Mass659.24
IUPAC Name2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole
SMILESC1=CC2Sc3c(-c4ccc5c6ccccc6n(-c6ccc(C7N=C(c8ccccc8)C=C(c8ccccc8)N7)cc6)c5c4)cccc3C2C=C1
InChIInChI=1S/C46H33N3S/c1-3-12-30(13-4-1)40-29-41(31-14-5-2-6-15-31)48-46(47-40)32-22-25-34(26-23-32)49-42-20-9-7-16-36(42)37-27-24-33(28-43(37)49)35-18-11-19-39-38-17-8-10-21-44(38)50-45(35)39/h1-29,38,44,46-47H
InChIKeyGUIWRVMHXCMIIR-UHFFFAOYSA-N
XLogP11.27
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
9-[3-[3-(5a,9a-dihydrodibenzothiophen-4-yl)-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 67121569
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
6-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 164968420
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
CID 149248935
9-(4-dibenzothiophen-1-yldibenzothiophen-2-yl)-2-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)carbazole
CID 139555395
6-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-2,3-diphenylfuro[3,2-c]carbazole
CID 118228142
12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-4-yl)phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 145085186
12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 129200006
9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole
CID 118860681
9-dibenzothiophen-2-yl-4-[4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydropyrimidin-4-yl]phenyl]carbazole
CID 139556148

Frequently Asked Questions

What is the IUPAC name of 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole?
The IUPAC name of 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole (CID 146532112) is 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole.
What is the SMILES notation for 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole?
The canonical SMILES for 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole is C1=CC2Sc3c(-c4ccc5c6ccccc6n(-c6ccc(C7N=C(c8ccccc8)C=C(c8ccccc8)N7)cc6)c5c4)cccc3C2C=C1.
What is the InChIKey of 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole?
The InChIKey is GUIWRVMHXCMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3S/c1-3-12-30(13-4-1)40-29-41(31-14-5-2-6-15-31)48-46(47-40)32-22-25-34(26-23-32)49-42-20-9-7-16-36(42)37-27-24-33(28-43(37)49)35-18-11-19-39-38-17-8-10-21-44(38)50-45(35)39/h1-29,38,44,46-47H.
What are the key properties of 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole?
2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole has a molecular weight of 659.86 g/mol, XLogP of 11.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 146532112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).