12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C27H20N2S — CID 168816240

IUPAC12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCC(C)c1nc(-c2ccc3ccccc3c2)c2c(n1)sc1c3ccccc3ccc12
InChIInChI=1S/C27H20N2S/c1-16(2)26-28-24(20-12-11-17-7-3-4-9-19(17)15-20)23-22-14-13-18-8-5-6-10-21(18)25(22)30-27(23)29-26/h3-16H,1-2H3
InChIKeyFILFXGMNYGAULX-UHFFFAOYSA-N
MW404.54 g/mol
LogP7.94
Rot. Bonds2

About 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 168816240) has the molecular formula C27H20N2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID168816240
Molecular FormulaC27H20N2S
Molecular Weight404.54 g/mol
Exact Mass404.13
IUPAC Name12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCC(C)c1nc(-c2ccc3ccccc3c2)c2c(n1)sc1c3ccccc3ccc12
InChIInChI=1S/C27H20N2S/c1-16(2)26-28-24(20-12-11-17-7-3-4-9-19(17)15-20)23-22-14-13-18-8-5-6-10-21(18)25(22)30-27(23)29-26/h3-16H,1-2H3
InChIKeyFILFXGMNYGAULX-UHFFFAOYSA-N
XLogP7.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene with MolForge

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Related Compounds

4-naphthalen-2-yl-2-propan-2-ylquinazoline
CID 130266064
12-[4-(2-deuteriopropan-2-yl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816089
17-methyl-12-naphthalen-2-yl-14-propan-2-yl-13,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 168816444
4-dibenzothiophen-3-yl-2-propan-2-ylquinazoline
CID 163797319
5-methyl-6-naphthalen-2-yl-2-propan-2-ylpyrimidin-4-amine
CID 80978774
4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
CID 89057674
5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134302
2-naphthalen-2-yl-4-propan-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 130265985
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188999
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine
CID 129124535
2-naphthalen-2-yl-4-(4-phenylphenyl)-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
CID 166845524
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 168816240) is 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is CC(C)c1nc(-c2ccc3ccccc3c2)c2c(n1)sc1c3ccccc3ccc12.
What is the InChIKey of 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is FILFXGMNYGAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2S/c1-16(2)26-28-24(20-12-11-17-7-3-4-9-19(17)15-20)23-22-14-13-18-8-5-6-10-21(18)25(22)30-27(23)29-26/h3-16H,1-2H3.
What are the key properties of 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 404.54 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 12-naphthalen-2-yl-14-propan-2-yl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 168816240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).