N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine

C56H35N3S2 — CID 170183479

IUPACN-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7cccc(-c8ccccc8)c7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C56H35N3S2/c1-4-15-36(16-5-1)38-19-12-21-40(33-38)53-55-54(46-25-10-11-28-49(46)61-55)58-56(57-53)41-29-31-50-47(35-41)44-26-14-27-45-48(30-32-51(60-50)52(44)45)59(42-22-8-3-9-23-42)43-24-13-20-39(34-43)37-17-6-2-7-18-37/h1-35H
InChIKeyHTOCIMHPTDGYQU-UHFFFAOYSA-N
MW814.05 g/mol
LogP16.27
Rot. Bonds7

About N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine

N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine (PubChem CID 170183479) has the molecular formula C56H35N3S2 and a molecular weight of 814.05 g/mol. Its IUPAC name is N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine.

Molecular Properties

Compound NameN-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
PubChem CID170183479
Molecular FormulaC56H35N3S2
Molecular Weight814.05 g/mol
Exact Mass813.23
IUPAC NameN-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7cccc(-c8ccccc8)c7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C56H35N3S2/c1-4-15-36(16-5-1)38-19-12-21-40(33-38)53-55-54(46-25-10-11-28-49(46)61-55)58-56(57-53)41-29-31-50-47(35-41)44-26-14-27-45-48(30-32-51(60-50)52(44)45)59(42-22-8-3-9-23-42)43-24-13-20-39(34-43)37-17-6-2-7-18-37/h1-35H
InChIKeyHTOCIMHPTDGYQU-UHFFFAOYSA-N
XLogP16.27
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.05
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine with MolForge

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Related Compounds

N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 170183478
2-[3-[3-(3,4-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229435
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
N,N-diphenyl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-4-amine
CID 176818719
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158703987
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
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-phenyl-9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 176818247
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The IUPAC name of N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine (CID 170183479) is N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine.
What is the SMILES notation for N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The canonical SMILES for N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine is c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7cccc(-c8ccccc8)c7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The InChIKey is HTOCIMHPTDGYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3S2/c1-4-15-36(16-5-1)38-19-12-21-40(33-38)53-55-54(46-25-10-11-28-49(46)61-55)58-56(57-53)41-29-31-50-47(35-41)44-26-14-27-45-48(30-32-51(60-50)52(44)45)59(42-22-8-3-9-23-42)43-24-13-20-39(34-43)37-17-6-2-7-18-37/h1-35H.
What are the key properties of N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine has a molecular weight of 814.05 g/mol, XLogP of 16.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine is sourced from PubChem (CID 170183479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).