4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C54H39N3S — CID 177283109

IUPAC4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)(C)c1ccc(-c2cccc3cccc(-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)nc6sc7ccccc7c56)c4)c23)cc1
InChIInChI=1S/C54H39N3S/c1-54(2,3)39-29-25-34(26-30-39)41-20-11-13-35-14-12-21-42(49(35)41)37-15-10-16-38(33-37)51-50-45-19-6-9-24-48(45)58-53(50)56-52(55-51)36-27-31-40(32-28-36)57-46-22-7-4-17-43(46)44-18-5-8-23-47(44)57/h4-33H,1-3H3
InChIKeyARPBPOMHICSBKZ-UHFFFAOYSA-N
MW761.99 g/mol
LogP15.06
Rot. Bonds5

About 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 177283109) has the molecular formula C54H39N3S and a molecular weight of 761.99 g/mol. Its IUPAC name is 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID177283109
Molecular FormulaC54H39N3S
Molecular Weight761.99 g/mol
Exact Mass761.29
IUPAC Name4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)(C)c1ccc(-c2cccc3cccc(-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)nc6sc7ccccc7c56)c4)c23)cc1
InChIInChI=1S/C54H39N3S/c1-54(2,3)39-29-25-34(26-30-39)41-20-11-13-35-14-12-21-42(49(35)41)37-15-10-16-38(33-37)51-50-45-19-6-9-24-48(45)58-53(50)56-52(55-51)36-27-31-40(32-28-36)57-46-22-7-4-17-43(46)44-18-5-8-23-47(44)57/h4-33H,1-3H3
InChIKeyARPBPOMHICSBKZ-UHFFFAOYSA-N
XLogP15.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole
CID 156521844
4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 154010550
2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
9-[4-[4-naphthalen-2-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177283094
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
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-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
9-[4-[4-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 177283294
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
14-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-12-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122466347
5-[4-[2-(3-carbazol-9-ylphenyl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline;5-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline;5-[4-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline;5-[4-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163642771

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 177283109) is 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is CC(C)(C)c1ccc(-c2cccc3cccc(-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)nc6sc7ccccc7c56)c4)c23)cc1.
What is the InChIKey of 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ARPBPOMHICSBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3S/c1-54(2,3)39-29-25-34(26-30-39)41-20-11-13-35-14-12-21-42(49(35)41)37-15-10-16-38(33-37)51-50-45-19-6-9-24-48(45)58-53(50)56-52(55-51)36-27-31-40(32-28-36)57-46-22-7-4-17-43(46)44-18-5-8-23-47(44)57/h4-33H,1-3H3.
What are the key properties of 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 761.99 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 177283109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).