15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C42H26N2S — CID 129128911

IUPAC15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESc1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc5c4sc4ccc6ccccc6c45)c3)c2)cc1
InChIInChI=1S/C42H26N2S/c1-2-11-27(12-3-1)30-16-8-17-31(25-30)32-18-9-19-33(26-32)39-41-40(38-35-21-7-5-14-29(35)23-24-37(38)45-41)44-42(43-39)36-22-10-15-28-13-4-6-20-34(28)36/h1-26H
InChIKeyQQPRANVFRBTRKL-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.82
Rot. Bonds4

About 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 129128911) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID129128911
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESc1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc5c4sc4ccc6ccccc6c45)c3)c2)cc1
InChIInChI=1S/C42H26N2S/c1-2-11-27(12-3-1)30-16-8-17-31(25-30)32-18-9-19-33(26-32)39-41-40(38-35-21-7-5-14-29(35)23-24-37(38)45-41)44-42(43-39)36-22-10-15-28-13-4-6-20-34(28)36/h1-26H
InChIKeyQQPRANVFRBTRKL-UHFFFAOYSA-N
XLogP11.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Related Compounds

13-phenyl-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128966
17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129128939
17-naphthalen-1-yl-19-(3-phenylphenyl)-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129129002
13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140910852
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-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
19-naphthalen-1-yl-17-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129128994
13-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-(4-phenylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159260766
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
2-(3-naphthalen-1-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163820275
4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170397667
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366

Frequently Asked Questions

What is the IUPAC name of 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 129128911) is 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is c1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc5c4sc4ccc6ccccc6c45)c3)c2)cc1.
What is the InChIKey of 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is QQPRANVFRBTRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-2-11-27(12-3-1)30-16-8-17-31(25-30)32-18-9-19-33(26-32)39-41-40(38-35-21-7-5-14-29(35)23-24-37(38)45-41)44-42(43-39)36-22-10-15-28-13-4-6-20-34(28)36/h1-26H.
What are the key properties of 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 590.75 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 129128911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).