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

C34H28N2S — CID 171581266

IUPAC6-(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
SMILESCC(C)Cc1ccnc2c1CCc1sc3ccnc(-c4cc(-c5ccccc5)c5ccccc5c4)c3c1-2
InChIInChI=1S/C34H28N2S/c1-21(2)18-24-14-16-36-34-27(24)12-13-29-32(34)31-30(37-29)15-17-35-33(31)25-19-23-10-6-7-11-26(23)28(20-25)22-8-4-3-5-9-22/h3-11,14-17,19-21H,12-13,18H2,1-2H3
InChIKeyMMXYXMNDQNCVFO-UHFFFAOYSA-N
MW496.68 g/mol
LogP9.14
Rot. Bonds4

About 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

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 (PubChem CID 171581266) has the molecular formula C34H28N2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID171581266
Molecular FormulaC34H28N2S
Molecular Weight496.68 g/mol
Exact Mass496.20
IUPAC Name6-(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
SMILESCC(C)Cc1ccnc2c1CCc1sc3ccnc(-c4cc(-c5ccccc5)c5ccccc5c4)c3c1-2
InChIInChI=1S/C34H28N2S/c1-21(2)18-24-14-16-36-34-27(24)12-13-29-32(34)31-30(37-29)15-17-35-33(31)25-19-23-10-6-7-11-26(23)28(20-25)22-8-4-3-5-9-22/h3-11,14-17,19-21H,12-13,18H2,1-2H3
InChIKeyMMXYXMNDQNCVFO-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 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 with MolForge

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Related Compounds

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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
CID 171581328
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
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
7-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-5,6-dihydro-1,8-phenanthroline
CID 171450261
trimethyl-[3-[8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]silane
CID 170932025
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine
CID 171717855
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581592
8-(2-methylpropyl)-4-(4-propan-2-ylnaphthalen-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450218
13-(4-tert-butylnaphthalen-2-yl)-6-(2-methylpropyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581324
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine
CID 171717608
8-dibenzothiophen-4-yl-1-(5-methyl-4,6-diphenyl-2-pyridinyl)-[1]benzothiolo[3,2-c]pyridine
CID 155327248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1ccnc2c1CCc1sc3ccnc(-c4cc(-c5ccccc5)c5ccccc5c4)c3c1-2.
What is the InChIKey of 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?
The InChIKey is MMXYXMNDQNCVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2S/c1-21(2)18-24-14-16-36-34-27(24)12-13-29-32(34)31-30(37-29)15-17-35-33(31)25-19-23-10-6-7-11-26(23)28(20-25)22-8-4-3-5-9-22/h3-11,14-17,19-21H,12-13,18H2,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 171581266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).