15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C31H22N2S — CID 122469599

IUPAC15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
SMILESCCc1nc2cccc3c2n1-c1c(cccc1-c1ccc(-c2ccc4ccccc4c2)cc1)S3
InChIInChI=1S/C31H22N2S/c1-2-29-32-26-10-6-12-28-31(26)33(29)30-25(9-5-11-27(30)34-28)22-16-13-21(14-17-22)24-18-15-20-7-3-4-8-23(20)19-24/h3-19H,2H2,1H3
InChIKeyAPPPHQJEGNUXOJ-UHFFFAOYSA-N
MW454.60 g/mol
LogP8.54
Rot. Bonds3

About 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122469599) has the molecular formula C31H22N2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

Compound Name15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
PubChem CID122469599
Molecular FormulaC31H22N2S
Molecular Weight454.60 g/mol
Exact Mass454.15
IUPAC Name15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
SMILESCCc1nc2cccc3c2n1-c1c(cccc1-c1ccc(-c2ccc4ccccc4c2)cc1)S3
InChIInChI=1S/C31H22N2S/c1-2-29-32-26-10-6-12-28-31(26)33(29)30-25(9-5-11-27(30)34-28)22-16-13-21(14-17-22)24-18-15-20-7-3-4-8-23(20)19-24/h3-19H,2H2,1H3
InChIKeyAPPPHQJEGNUXOJ-UHFFFAOYSA-N
XLogP8.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene with MolForge

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Related Compounds

15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469189
1-[4-[3,10-bis(4-phenylphenyl)anthracen-9-yl]phenyl]-2-ethylbenzimidazole;2-ethyl-1-[4-(10-naphthalen-1-yl-3-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole;2-ethyl-1-[4-[3-(2-phenylphenyl)-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole;2-ethyl-1-[4-[3-(3-phenylphenyl)-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 167535306
15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122469455
15-ethyl-3-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide;15-ethyl-3-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide;15-ethyl-8-phenyl-3-(10-phenylanthracen-9-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 158790160
15-ethyl-8,8-dimethyl-11-(4-naphthalen-2-ylphenyl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene
CID 122427008
15-ethyl-4-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469416
15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-8-phenyl-4-(10-phenylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-8-phenyl-4-[10-(4-phenylphenyl)anthracen-9-yl]-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 162070535
15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122493043
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
15-ethyl-5-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469250
15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122492949
2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole
CID 167410698

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The IUPAC name of 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122469599) is 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.
What is the SMILES notation for 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The canonical SMILES for 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1c(cccc1-c1ccc(-c2ccc4ccccc4c2)cc1)S3.
What is the InChIKey of 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
The InChIKey is APPPHQJEGNUXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2S/c1-2-29-32-26-10-6-12-28-31(26)33(29)30-25(9-5-11-27(30)34-28)22-16-13-21(14-17-22)24-18-15-20-7-3-4-8-23(20)19-24/h3-19H,2H2,1H3.
What are the key properties of 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?
15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 454.60 g/mol, XLogP of 8.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-3-(4-naphthalen-2-ylphenyl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).