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

C34H28N2S — CID 171581570

IUPAC5-(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
SMILESCC(C)Cc1ccc2c(n1)CCc1c-2sc2c(-c3cc(-c4ccccc4)c4ccccc4c3)nccc12
InChIInChI=1S/C34H28N2S/c1-21(2)18-25-12-13-29-31(36-25)15-14-27-28-16-17-35-32(34(28)37-33(27)29)24-19-23-10-6-7-11-26(23)30(20-24)22-8-4-3-5-9-22/h3-13,16-17,19-21H,14-15,18H2,1-2H3
InChIKeyZVVQEQVXTDIULC-UHFFFAOYSA-N
MW496.68 g/mol
LogP9.14
Rot. Bonds4

About 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

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 (PubChem CID 171581570) has the molecular formula C34H28N2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID171581570
Molecular FormulaC34H28N2S
Molecular Weight496.68 g/mol
Exact Mass496.20
IUPAC Name5-(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
SMILESCC(C)Cc1ccc2c(n1)CCc1c-2sc2c(-c3cc(-c4ccccc4)c4ccccc4c3)nccc12
InChIInChI=1S/C34H28N2S/c1-21(2)18-25-12-13-29-31(36-25)15-14-27-28-16-17-35-32(34(28)37-33(27)29)24-19-23-10-6-7-11-26(23)30(20-24)22-8-4-3-5-9-22/h3-13,16-17,19-21H,14-15,18H2,1-2H3
InChIKeyZVVQEQVXTDIULC-UHFFFAOYSA-N
XLogP9.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

8-(2-methylpropyl)-4-(4-propan-2-ylnaphthalen-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450218
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
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
8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460308
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine
CID 171718311
trimethyl-[3-[8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]silane
CID 170932025
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-13-(2-methylpropyl)-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 170545620
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-14-(2-methylpropyl)-8-thia-5-aza-16-silatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545638
7-(4-tert-butylnaphthalen-2-yl)-2-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-3-methylthieno[2,3-c]pyridine
CID 163863699
4-(4-tert-butylnaphthalen-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline
CID 171450326
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
4-(2-methylpropyl)-12-(4-phenylnaphthalen-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene
CID 171581312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1ccc2c(n1)CCc1c-2sc2c(-c3cc(-c4ccccc4)c4ccccc4c3)nccc12.
What is the InChIKey of 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?
The InChIKey is ZVVQEQVXTDIULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2S/c1-21(2)18-25-12-13-29-31(36-25)15-14-27-28-16-17-35-32(34(28)37-33(27)29)24-19-23-10-6-7-11-26(23)30(20-24)22-8-4-3-5-9-22/h3-13,16-17,19-21H,14-15,18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 496.68 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171581570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).