13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene

C30H20N2S — CID 171581361

IUPAC13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
SMILESc1ccc(-c2cc(-c3nccc4c5c(sc34)CCc3ccncc3-5)cc3ccccc23)cc1
InChIInChI=1S/C30H20N2S/c1-2-6-19(7-3-1)25-17-22(16-21-8-4-5-9-23(21)25)29-30-24(13-15-32-29)28-26-18-31-14-12-20(26)10-11-27(28)33-30/h1-9,12-18H,10-11H2
InChIKeyGKOLTLXYDHCMNP-UHFFFAOYSA-N
MW440.57 g/mol
LogP7.94
Rot. Bonds2

About 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene

13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene (PubChem CID 171581361) has the molecular formula C30H20N2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene.

Molecular Properties

Compound Name13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
PubChem CID171581361
Molecular FormulaC30H20N2S
Molecular Weight440.57 g/mol
Exact Mass440.13
IUPAC Name13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
SMILESc1ccc(-c2cc(-c3nccc4c5c(sc34)CCc3ccncc3-5)cc3ccccc23)cc1
InChIInChI=1S/C30H20N2S/c1-2-6-19(7-3-1)25-17-22(16-21-8-4-5-9-23(21)25)29-30-24(13-15-32-29)28-26-18-31-14-12-20(26)10-11-27(28)33-30/h1-9,12-18H,10-11H2
InChIKeyGKOLTLXYDHCMNP-UHFFFAOYSA-N
XLogP7.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene with MolForge

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Related Compounds

6-(2-methylpropyl)-16-(4-phenylnaphthalen-2-yl)-11-thia-3,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581266
5-(2-methylpropyl)-15-(4-phenylnaphthalen-2-yl)-17-thia-6,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581570
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581657
12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581504
8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460308
5,13-diphenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 166815616
7-(4-tert-butylnaphthalen-2-yl)-3-pyridin-4-ylthieno[2,3-c]pyridine
CID 171581583
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
9-(4-tert-butylnaphthalen-2-yl)-4-cyclohexyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 162503647
1-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-c]pyridine;1-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridine;1-(9,10-diphenylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 158257639
iridium;1-[3-(4-phenyl-3-pyridinyl)benzene-6-id-1-yl]isoquinoline
CID 140786243
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602

Frequently Asked Questions

What is the IUPAC name of 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The IUPAC name of 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene (CID 171581361) is 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene.
What is the SMILES notation for 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The canonical SMILES for 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene is c1ccc(-c2cc(-c3nccc4c5c(sc34)CCc3ccncc3-5)cc3ccccc23)cc1.
What is the InChIKey of 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The InChIKey is GKOLTLXYDHCMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2S/c1-2-6-19(7-3-1)25-17-22(16-21-8-4-5-9-23(21)25)29-30-24(13-15-32-29)28-26-18-31-14-12-20(26)10-11-27(28)33-30/h1-9,12-18H,10-11H2.
What are the key properties of 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene has a molecular weight of 440.57 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-phenylnaphthalen-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene is sourced from PubChem (CID 171581361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).