4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene

C44H32N4S — CID 155052850

IUPAC4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
SMILESCN1c2c(sc3ccccc23)N2C=C(c3c4ccccc4c(-c4cc(C5=CC=CNC5)cc(-c5cccnc5)c4)c4ccccc34)C=CC12
InChIInChI=1S/C44H32N4S/c1-47-40-19-18-30(27-48(40)44-43(47)38-16-6-7-17-39(38)49-44)41-34-12-2-4-14-36(34)42(37-15-5-3-13-35(37)41)33-23-31(28-10-8-20-45-25-28)22-32(24-33)29-11-9-21-46-26-29/h2-25,27,40,46H,26H2,1H3
InChIKeyNPIAVKRZCWLZEL-UHFFFAOYSA-N
MW648.84 g/mol
LogP10.63
Rot. Bonds4

About 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene

4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene (PubChem CID 155052850) has the molecular formula C44H32N4S and a molecular weight of 648.84 g/mol. Its IUPAC name is 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene.

Molecular Properties

Compound Name4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
PubChem CID155052850
Molecular FormulaC44H32N4S
Molecular Weight648.84 g/mol
Exact Mass648.23
IUPAC Name4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
SMILESCN1c2c(sc3ccccc23)N2C=C(c3c4ccccc4c(-c4cc(C5=CC=CNC5)cc(-c5cccnc5)c4)c4ccccc34)C=CC12
InChIInChI=1S/C44H32N4S/c1-47-40-19-18-30(27-48(40)44-43(47)38-16-6-7-17-39(38)49-44)41-34-12-2-4-14-36(34)42(37-15-5-3-13-35(37)41)33-23-31(28-10-8-20-45-25-28)22-32(24-33)29-11-9-21-46-26-29/h2-25,27,40,46H,26H2,1H3
InChIKeyNPIAVKRZCWLZEL-UHFFFAOYSA-N
XLogP10.63
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene with MolForge

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Related Compounds

2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine
CID 134389159
3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]pyridine
CID 144787828
6-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]-2,3-diphenylfuro[3,2-c]carbazole
CID 118228107
8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
CID 155469173
3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine
CID 122429919
1-methyl-5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridin-4-yl-2H-pyridine
CID 89145411
3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine
CID 89001223
18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene
CID 129305824
3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine
CID 142301654
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
3-[4-(3-methyl-10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)phenyl]pyridine
CID 155052921
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;ethane
CID 145088979

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The IUPAC name of 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene (CID 155052850) is 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene.
What is the SMILES notation for 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The canonical SMILES for 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene is CN1c2c(sc3ccccc23)N2C=C(c3c4ccccc4c(-c4cc(C5=CC=CNC5)cc(-c5cccnc5)c4)c4ccccc34)C=CC12.
What is the InChIKey of 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The InChIKey is NPIAVKRZCWLZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4S/c1-47-40-19-18-30(27-48(40)44-43(47)38-16-6-7-17-39(38)49-44)41-34-12-2-4-14-36(34)42(37-15-5-3-13-35(37)41)33-23-31(28-10-8-20-45-25-28)22-32(24-33)29-11-9-21-46-26-29/h2-25,27,40,46H,26H2,1H3.
What are the key properties of 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene has a molecular weight of 648.84 g/mol, XLogP of 10.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-8-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene is sourced from PubChem (CID 155052850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).