6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C50H31N3S — CID 142550998

IUPAC6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5ccc6cc(-n7c8ccccc8c8ccccc87)ccc6c5)cccc34)cc2)cc1
InChIInChI=1S/C50H31N3S/c1-3-12-32(13-4-1)33-22-24-34(25-23-33)46-49-47(52-50(51-46)35-14-5-2-6-15-35)43-19-11-18-40(48(43)54-49)38-27-26-37-31-39(29-28-36(37)30-38)53-44-20-9-7-16-41(44)42-17-8-10-21-45(42)53/h1-31H
InChIKeyQEQBVEGTYZUHLH-UHFFFAOYSA-N
MW705.89 g/mol
LogP13.76
Rot. Bonds5

About 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142550998) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142550998
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5ccc6cc(-n7c8ccccc8c8ccccc87)ccc6c5)cccc34)cc2)cc1
InChIInChI=1S/C50H31N3S/c1-3-12-32(13-4-1)33-22-24-34(25-23-33)46-49-47(52-50(51-46)35-14-5-2-6-15-35)43-19-11-18-40(48(43)54-49)38-27-26-37-31-39(29-28-36(37)30-38)53-44-20-9-7-16-41(44)42-17-8-10-21-45(42)53/h1-31H
InChIKeyQEQBVEGTYZUHLH-UHFFFAOYSA-N
XLogP13.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550989
6-(3-carbazol-9-ylphenyl)-4-(3,5-diphenylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-(3-carbazol-9-ylphenyl)-4-naphthalen-1-yl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-(3-carbazol-9-ylphenyl)-4-naphthalen-2-yl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[6-(3-phenylcarbazol-9-yl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161068999
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-phenyl-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[3-phenyl-5-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161228080
2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142551363
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142551131
4-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,12-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774875
9-[4-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 169307270
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(6-phenyldibenzothiophen-4-yl)carbazole
CID 126580282

Frequently Asked Questions

What is the IUPAC name of 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 142550998) is 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5ccc6cc(-n7c8ccccc8c8ccccc87)ccc6c5)cccc34)cc2)cc1.
What is the InChIKey of 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QEQBVEGTYZUHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-3-12-32(13-4-1)33-22-24-34(25-23-33)46-49-47(52-50(51-46)35-14-5-2-6-15-35)43-19-11-18-40(48(43)54-49)38-27-26-37-31-39(29-28-36(37)30-38)53-44-20-9-7-16-41(44)42-17-8-10-21-45(42)53/h1-31H.
What are the key properties of 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 705.89 g/mol, XLogP of 13.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142550998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).