2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C62H39N5S — CID 146367813

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5c(cc4-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)-c4ccccc4C5(c4ccccc4)c4ccccc4)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C62H39N5S/c1-6-21-40(22-7-1)43-27-20-28-44(37-43)55-57-56(48-34-17-19-36-54(48)68-57)64-60(63-55)51-39-53-49(47-33-16-18-35-52(47)62(53,45-29-12-4-13-30-45)46-31-14-5-15-32-46)38-50(51)61-66-58(41-23-8-2-9-24-41)65-59(67-61)42-25-10-3-11-26-42/h1-39H
InChIKeySOHMGAYAHJMRBX-UHFFFAOYSA-N
MW886.10 g/mol
LogP15.39
Rot. Bonds8

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146367813) has the molecular formula C62H39N5S and a molecular weight of 886.10 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146367813
Molecular FormulaC62H39N5S
Molecular Weight886.10 g/mol
Exact Mass885.29
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5c(cc4-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)-c4ccccc4C5(c4ccccc4)c4ccccc4)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C62H39N5S/c1-6-21-40(22-7-1)43-27-20-28-44(37-43)55-57-56(48-34-17-19-36-54(48)68-57)64-60(63-55)51-39-53-49(47-33-16-18-35-52(47)62(53,45-29-12-4-13-30-45)46-31-14-5-15-32-46)38-50(51)61-66-58(41-23-8-2-9-24-41)65-59(67-61)42-25-10-3-11-26-42/h1-39H
InChIKeySOHMGAYAHJMRBX-UHFFFAOYSA-N
XLogP15.39
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.10
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367769
2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146367774
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155465469
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309387
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
bis(2-(9,9-diphenyl-2-pyridin-4-ylfluoren-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine);2-(9,9-diphenyl-3-pyridin-4-ylfluoren-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(3,9,9-triphenylfluoren-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 159354429

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 146367813) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cc5c(cc4-c4nc(-c6ccccc6)nc(-c6ccccc6)n4)-c4ccccc4C5(c4ccccc4)c4ccccc4)nc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SOHMGAYAHJMRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5S/c1-6-21-40(22-7-1)43-27-20-28-44(37-43)55-57-56(48-34-17-19-36-54(48)68-57)64-60(63-55)51-39-53-49(47-33-16-18-35-52(47)62(53,45-29-12-4-13-30-45)46-31-14-5-15-32-46)38-50(51)61-66-58(41-23-8-2-9-24-41)65-59(67-61)42-25-10-3-11-26-42/h1-39H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 886.10 g/mol, XLogP of 15.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146367813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).