2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C46H29N3S — CID 142550977

IUPAC2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4sc5c(-c6ccccc6)nc(-c6ccccc6)nc5c4c3)cc2)cc1
InChIInChI=1S/C46H29N3S/c1-4-12-30(13-5-1)34-22-26-41-38(28-34)37-18-10-11-19-40(37)49(41)36-24-20-31(21-25-36)35-23-27-42-39(29-35)44-45(50-42)43(32-14-6-2-7-15-32)47-46(48-44)33-16-8-3-9-17-33/h1-29H
InChIKeyUOHYUZFWOFNOGA-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142550977) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142550977
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4sc5c(-c6ccccc6)nc(-c6ccccc6)nc5c4c3)cc2)cc1
InChIInChI=1S/C46H29N3S/c1-4-12-30(13-5-1)34-22-26-41-38(28-34)37-18-10-11-19-40(37)49(41)36-24-20-31(21-25-36)35-23-27-42-39(29-35)44-45(50-42)43(32-14-6-2-7-15-32)47-46(48-44)33-16-8-3-9-17-33/h1-29H
InChIKeyUOHYUZFWOFNOGA-UHFFFAOYSA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880
2,4-diphenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161329775
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930
6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 176726043
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517
2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134399270

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 142550977) is 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4sc5c(-c6ccccc6)nc(-c6ccccc6)nc5c4c3)cc2)cc1.
What is the InChIKey of 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UOHYUZFWOFNOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-4-12-30(13-5-1)34-22-26-41-38(28-34)37-18-10-11-19-40(37)49(41)36-24-20-31(21-25-36)35-23-27-42-39(29-35)44-45(50-42)43(32-14-6-2-7-15-32)47-46(48-44)33-16-8-3-9-17-33/h1-29H.
What are the key properties of 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 655.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142550977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).