N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline

C53H37N3S — CID 142551001

IUPACN-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline
SMILESCN(c1cccc(-c2cccc(-c3cccc4c3sc3c(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)nc34)c2)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C53H37N3S/c1-56(48-29-12-11-26-45(48)38-18-7-3-8-19-38)44-25-14-23-42(35-44)41-22-13-24-43(34-41)46-27-15-28-47-50-52(57-51(46)47)49(54-53(55-50)40-20-9-4-10-21-40)39-32-30-37(31-33-39)36-16-5-2-6-17-36/h2-35H,1H3
InChIKeyHABOOYXSDIMFQX-UHFFFAOYSA-N
MW747.97 g/mol
LogP14.61
Rot. Bonds8

About N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline

N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline (PubChem CID 142551001) has the molecular formula C53H37N3S and a molecular weight of 747.97 g/mol. Its IUPAC name is N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline
PubChem CID142551001
Molecular FormulaC53H37N3S
Molecular Weight747.97 g/mol
Exact Mass747.27
IUPAC NameN-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline
SMILESCN(c1cccc(-c2cccc(-c3cccc4c3sc3c(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)nc34)c2)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C53H37N3S/c1-56(48-29-12-11-26-45(48)38-18-7-3-8-19-38)44-25-14-23-42(35-44)41-22-13-24-43(34-41)46-27-15-28-47-50-52(57-51(46)47)49(54-53(55-50)40-20-9-4-10-21-40)39-32-30-37(31-33-39)36-16-5-2-6-17-36/h2-35H,1H3
InChIKeyHABOOYXSDIMFQX-UHFFFAOYSA-N
XLogP14.61
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.97
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142551148
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550989
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978867
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
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159276676
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
N-methyl-5-phenyl-N-(3-phenylphenyl)naphthalen-1-amine
CID 163451473
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline?
The IUPAC name of N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline (CID 142551001) is N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline.
What is the SMILES notation for N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline?
The canonical SMILES for N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline is CN(c1cccc(-c2cccc(-c3cccc4c3sc3c(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)nc34)c2)c1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline?
The InChIKey is HABOOYXSDIMFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N3S/c1-56(48-29-12-11-26-45(48)38-18-7-3-8-19-38)44-25-14-23-42(35-44)41-22-13-24-43(34-41)46-27-15-28-47-50-52(57-51(46)47)49(54-53(55-50)40-20-9-4-10-21-40)39-32-30-37(31-33-39)36-16-5-2-6-17-36/h2-35H,1H3.
What are the key properties of N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline?
N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline has a molecular weight of 747.97 g/mol, XLogP of 14.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline is sourced from PubChem (CID 142551001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).