2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine

C46H30N2S3 — CID 146544021

IUPAC2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2ccc3sc4ccccc4c3c2)NC1c1ccc2c(c1)sc1cccc(-c3cccc4c3sc3ccccc34)c12
InChIInChI=1S/C46H30N2S3/c1-2-10-27(11-3-1)37-26-38(48-46(47-37)29-21-23-41-36(24-29)31-13-5-6-17-39(31)49-41)28-20-22-35-43(25-28)50-42-19-9-14-32(44(35)42)34-16-8-15-33-30-12-4-7-18-40(30)51-45(33)34/h1-26,38,46-48H
InChIKeyNYQCBJXOBOGNLZ-UHFFFAOYSA-N
MW706.96 g/mol
LogP13.43
Rot. Bonds4

About 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine

2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine (PubChem CID 146544021) has the molecular formula C46H30N2S3 and a molecular weight of 706.96 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine
PubChem CID146544021
Molecular FormulaC46H30N2S3
Molecular Weight706.96 g/mol
Exact Mass706.16
IUPAC Name2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2ccc3sc4ccccc4c3c2)NC1c1ccc2c(c1)sc1cccc(-c3cccc4c3sc3ccccc34)c12
InChIInChI=1S/C46H30N2S3/c1-2-10-27(11-3-1)37-26-38(48-46(47-37)29-21-23-41-36(24-29)31-13-5-6-17-39(31)49-41)28-20-22-35-43(25-28)50-42-19-9-14-32(44(35)42)34-16-8-15-33-30-12-4-7-18-40(30)51-45(33)34/h1-26,38,46-48H
InChIKeyNYQCBJXOBOGNLZ-UHFFFAOYSA-N
XLogP13.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.96
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine
CID 126517851
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
1-[8-dibenzothiophen-1-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene;4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 157269152
6-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-2-[6-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophen-1-yl]dibenzothiophene
CID 153066120
2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542016
2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane
CID 163723374
9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159913663
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
CID 163513033
4-dibenzothiophen-3-yl-2-[4-(7-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029334
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158691647

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine (CID 146544021) is 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine is C1=C(c2ccccc2)NC(c2ccc3sc4ccccc4c3c2)NC1c1ccc2c(c1)sc1cccc(-c3cccc4c3sc3ccccc34)c12.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine?
The InChIKey is NYQCBJXOBOGNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S3/c1-2-10-27(11-3-1)37-26-38(48-46(47-37)29-21-23-41-36(24-29)31-13-5-6-17-39(31)49-41)28-20-22-35-43(25-28)50-42-19-9-14-32(44(35)42)34-16-8-15-33-30-12-4-7-18-40(30)51-45(33)34/h1-26,38,46-48H.
What are the key properties of 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine?
2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine has a molecular weight of 706.96 g/mol, XLogP of 13.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 146544021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).