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

C23H18N2S — CID 168816089

IUPAC12-[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
SMILES[2H]C(C)(C)c1ccc(-c2ncnc3sc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C23H18N2S/c1-14(2)15-7-9-17(10-8-15)21-20-19-12-11-16-5-3-4-6-18(16)22(19)26-23(20)25-13-24-21/h3-14H,1-2H3/i14D
InChIKeyYVDWMBPXAZYSQA-FCFVPJCTSA-N
MW355.48 g/mol
LogP6.79
Rot. Bonds2

About 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

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 (PubChem CID 168816089) has the molecular formula C23H18N2S and a molecular weight of 355.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID168816089
Molecular FormulaC23H18N2S
Molecular Weight355.48 g/mol
Exact Mass355.13
IUPAC Name12-[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
SMILES[2H]C(C)(C)c1ccc(-c2ncnc3sc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C23H18N2S/c1-14(2)15-7-9-17(10-8-15)21-20-19-12-11-16-5-3-4-6-18(16)22(19)26-23(20)25-13-24-21/h3-14H,1-2H3/i14D
InChIKeyYVDWMBPXAZYSQA-FCFVPJCTSA-N
XLogP6.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 168816028
5-methyl-16-naphthalen-2-yl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
CID 168816743
methanamine;4-phenylbenzo[h]quinazoline
CID 154692621
14-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 129129297
8-propan-2-ylnaphtho[1,2-b][1]benzothiole
CID 158779749
5-(2-deuteriopropan-2-yl)-1-(3,5-dimethylphenyl)naphtho[1,2-h]quinazoline
CID 162692728
4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044202
4-(2-propan-2-ylphenyl)benzo[h]quinazoline
CID 140737642
N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline
CID 168765883
3-[14-(2,3,4,5,6-pentadeuteriophenyl)-17-thia-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 140861202
CID 165170877
CID 165170877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C(C)(C)c1ccc(-c2ncnc3sc4c5ccccc5ccc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is YVDWMBPXAZYSQA-FCFVPJCTSA-N. The full InChI is InChI=1S/C23H18N2S/c1-14(2)15-7-9-17(10-8-15)21-20-19-12-11-16-5-3-4-6-18(16)22(19)26-23(20)25-13-24-21/h3-14H,1-2H3/i14D.
What are the key properties of 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?
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 has a molecular weight of 355.48 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168816089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).