6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C47H30N2OS2 — CID 129293622

IUPAC6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1C=CC(c2cccc3c2sc2ccccc23)=CC1c1cccc2c1oc1c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ncnc12
InChIInChI=1S/C47H30N2OS2/c1-27-22-23-29(32-15-8-18-37-34-13-3-5-21-41(34)52-47(32)37)25-39(27)35-16-9-19-38-43-45(50-44(35)38)42(48-26-49-43)30-11-6-10-28(24-30)31-14-7-17-36-33-12-2-4-20-40(33)51-46(31)36/h2-27,39H,1H3
InChIKeyDNOWDEHMMIMIRN-UHFFFAOYSA-N
MW702.90 g/mol
LogP13.82
Rot. Bonds4

About 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129293622) has the molecular formula C47H30N2OS2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID129293622
Molecular FormulaC47H30N2OS2
Molecular Weight702.90 g/mol
Exact Mass702.18
IUPAC Name6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1C=CC(c2cccc3c2sc2ccccc23)=CC1c1cccc2c1oc1c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ncnc12
InChIInChI=1S/C47H30N2OS2/c1-27-22-23-29(32-15-8-18-37-34-13-3-5-21-41(34)52-47(32)37)25-39(27)35-16-9-19-38-43-45(50-44(35)38)42(48-26-49-43)30-11-6-10-28(24-30)31-14-7-17-36-33-12-2-4-20-40(33)51-46(31)36/h2-27,39H,1H3
InChIKeyDNOWDEHMMIMIRN-UHFFFAOYSA-N
XLogP13.82
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485325
4-(4-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578991
8-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-dibenzothiophen-4-yl-4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159560395
8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159799656
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291419
4,8-bis(3-dibenzothiophen-4-ylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4,8-bis(3-dibenzothiophen-4-ylphenyl)-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 160742513
4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline
CID 155793761

Frequently Asked Questions

What is the IUPAC name of 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 129293622) is 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is CC1C=CC(c2cccc3c2sc2ccccc23)=CC1c1cccc2c1oc1c(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ncnc12.
What is the InChIKey of 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is DNOWDEHMMIMIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2OS2/c1-27-22-23-29(32-15-8-18-37-34-13-3-5-21-41(34)52-47(32)37)25-39(27)35-16-9-19-38-43-45(50-44(35)38)42(48-26-49-43)30-11-6-10-28(24-30)31-14-7-17-36-33-12-2-4-20-40(33)51-46(31)36/h2-27,39H,1H3.
What are the key properties of 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 702.90 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129293622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).