4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene

C54H55N3S2 — CID 145186568

IUPAC4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene
SMILESC=CC.CC.CC.CNC.Cc1sc2ccccc2c1/C=C\c1cnc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)nc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C45H30N2S2.C3H6.C2H7N.2C2H6/c1-29-37(38-17-5-7-19-41(38)48-29)23-21-36-28-46-45(47-44(36)34-22-24-43-40(27-34)39-18-6-8-20-42(39)49-43)35-16-10-15-33(26-35)32-14-9-13-31(25-32)30-11-3-2-4-12-30;2*1-3-2;2*1-2/h2-28H,1H3;3H,1H2,2H3;3H,1-2H3;2*1-2H3/b23-21-;;;;
InChIKeyDTYBELQVIGGJCS-SSCTUZDLSA-N
MW810.19 g/mol
LogP16.29
Rot. Bonds6

About 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene

4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene (PubChem CID 145186568) has the molecular formula C54H55N3S2 and a molecular weight of 810.19 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene
PubChem CID145186568
Molecular FormulaC54H55N3S2
Molecular Weight810.19 g/mol
Exact Mass809.38
IUPAC Name4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene
SMILESC=CC.CC.CC.CNC.Cc1sc2ccccc2c1/C=C\c1cnc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)nc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C45H30N2S2.C3H6.C2H7N.2C2H6/c1-29-37(38-17-5-7-19-41(38)48-29)23-21-36-28-46-45(47-44(36)34-22-24-43-40(27-34)39-18-6-8-20-42(39)49-43)35-16-10-15-33(26-35)32-14-9-13-31(25-32)30-11-3-2-4-12-30;2*1-3-2;2*1-2/h2-28H,1H3;3H,1H2,2H3;3H,1-2H3;2*1-2H3/b23-21-;;;;
InChIKeyDTYBELQVIGGJCS-SSCTUZDLSA-N
XLogP16.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.19
LogP ≤ 516.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 161440420
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145067584
2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118650929
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-[7-(2-dibenzothiophen-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 170192387
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
3-[3-(9-ethenyl-10-methylphenanthren-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155029343
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155050241
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene?
The IUPAC name of 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene (CID 145186568) is 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene.
What is the SMILES notation for 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene?
The canonical SMILES for 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene is C=CC.CC.CC.CNC.Cc1sc2ccccc2c1/C=C\c1cnc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)nc1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene?
The InChIKey is DTYBELQVIGGJCS-SSCTUZDLSA-N. The full InChI is InChI=1S/C45H30N2S2.C3H6.C2H7N.2C2H6/c1-29-37(38-17-5-7-19-41(38)48-29)23-21-36-28-46-45(47-44(36)34-22-24-43-40(27-34)39-18-6-8-20-42(39)49-43)35-16-10-15-33(26-35)32-14-9-13-31(25-32)30-11-3-2-4-12-30;2*1-3-2;2*1-2/h2-28H,1H3;3H,1H2,2H3;3H,1-2H3;2*1-2H3/b23-21-;;;;.
What are the key properties of 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene?
4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene has a molecular weight of 810.19 g/mol, XLogP of 16.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene is sourced from PubChem (CID 145186568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).