2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine

C43H28N4S — CID 137383901

IUPAC2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine
SMILESC1=C(c2ncc(-c3ccc4cc(-c5cnc(-c6cccc7c6Cc6ccccc6-7)nc5)ccc4c3)cn2)c2sc3ccccc3c2CC1
InChIInChI=1S/C43H28N4S/c1-2-8-33-30(7-1)21-39-34(33)10-5-12-37(39)42-44-22-31(23-45-42)28-17-15-27-20-29(18-16-26(27)19-28)32-24-46-43(47-25-32)38-13-6-11-36-35-9-3-4-14-40(35)48-41(36)38/h1-5,7-10,12-20,22-25H,6,11,21H2
InChIKeyRJRINMCWRTZPMB-UHFFFAOYSA-N
MW632.79 g/mol
LogP10.58
Rot. Bonds4

About 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine

2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine (PubChem CID 137383901) has the molecular formula C43H28N4S and a molecular weight of 632.79 g/mol. Its IUPAC name is 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine
PubChem CID137383901
Molecular FormulaC43H28N4S
Molecular Weight632.79 g/mol
Exact Mass632.20
IUPAC Name2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine
SMILESC1=C(c2ncc(-c3ccc4cc(-c5cnc(-c6cccc7c6Cc6ccccc6-7)nc5)ccc4c3)cn2)c2sc3ccccc3c2CC1
InChIInChI=1S/C43H28N4S/c1-2-8-33-30(7-1)21-39-34(33)10-5-12-37(39)42-44-22-31(23-45-42)28-17-15-27-20-29(18-16-26(27)19-28)32-24-46-43(47-25-32)38-13-6-11-36-35-9-3-4-14-40(35)48-41(36)38/h1-5,7-10,12-20,22-25H,6,11,21H2
InChIKeyRJRINMCWRTZPMB-UHFFFAOYSA-N
XLogP10.58
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6-naphthalen-2-ylnaphthalen-2-yl)-2-(18-thiatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-10-yl)pyridine
CID 129086004
4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene
CID 171590545
5-[10-(1,2-dihydrodibenzothiophen-4-yl)anthracen-9-yl]-2-naphtho[2,3-b][1]benzofuran-2-ylpyridine
CID 134531109
2-(9H-fluoren-1-yl)anthracene
CID 151119003
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
3-[3-(4,6-diphenylpyrimidin-2-yl)-4-naphthalen-2-ylphenyl]-[1]benzothiolo[2,3-b]pyridine
CID 139406437
2-(9H-fluoren-1-yl)-4-(4-fluorophenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 118545354
5-(6-diphenylphosphorylnaphthalen-2-yl)-2-(18-thiatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-10-yl)pyridine
CID 129086024
5-[6-(6-dibenzofuran-4-yl-3-pyridinyl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine
CID 118477915
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
(3-dibenzothiophen-4-ylphenyl)-[3-(9H-fluoren-1-yl)phenyl]-diphenylsilane
CID 58421117
3-[3-[3-(9H-fluoren-1-yl)phenyl]phenyl]phenanthro[9,10-c]pyridine
CID 134393989

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine?
The IUPAC name of 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine (CID 137383901) is 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine.
What is the SMILES notation for 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine?
The canonical SMILES for 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine is C1=C(c2ncc(-c3ccc4cc(-c5cnc(-c6cccc7c6Cc6ccccc6-7)nc5)ccc4c3)cn2)c2sc3ccccc3c2CC1.
What is the InChIKey of 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine?
The InChIKey is RJRINMCWRTZPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4S/c1-2-8-33-30(7-1)21-39-34(33)10-5-12-37(39)42-44-22-31(23-45-42)28-17-15-27-20-29(18-16-26(27)19-28)32-24-46-43(47-25-32)38-13-6-11-36-35-9-3-4-14-40(35)48-41(36)38/h1-5,7-10,12-20,22-25H,6,11,21H2.
What are the key properties of 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine?
2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine has a molecular weight of 632.79 g/mol, XLogP of 10.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydrodibenzothiophen-4-yl)-5-[6-[2-(9H-fluoren-1-yl)pyrimidin-5-yl]naphthalen-2-yl]pyrimidine is sourced from PubChem (CID 137383901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).