4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

C25H25NS — CID 170678790

IUPAC4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)sc1ccnc(-c2ccccc2)c13
InChIInChI=1S/C25H25NS/c1-24(2)11-12-25(3,4)19-15-21-17(14-18(19)24)22-20(27-21)10-13-26-23(22)16-8-6-5-7-9-16/h5-10,13-15H,11-12H2,1-4H3
InChIKeyPQSISYOUTDUWLR-UHFFFAOYSA-N
MW371.55 g/mol
LogP7.47
Rot. Bonds1

About 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (PubChem CID 170678790) has the molecular formula C25H25NS and a molecular weight of 371.55 g/mol. Its IUPAC name is 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.

Molecular Properties

Compound Name4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
PubChem CID170678790
Molecular FormulaC25H25NS
Molecular Weight371.55 g/mol
Exact Mass371.17
IUPAC Name4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)sc1ccnc(-c2ccccc2)c13
InChIInChI=1S/C25H25NS/c1-24(2)11-12-25(3,4)19-15-21-17(14-18(19)24)22-20(27-21)10-13-26-23(22)16-8-6-5-7-9-16/h5-10,13-15H,11-12H2,1-4H3
InChIKeyPQSISYOUTDUWLR-UHFFFAOYSA-N
XLogP7.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene with MolForge

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Related Compounds

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CID 170679055
15,15,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene
CID 170678582
6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline
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trimethyl-(1-phenyl-[1]benzothiolo[3,2-c]pyridin-6-yl)germane
CID 166018455
7-(4-tert-butylnaphthalen-2-yl)-16,16,19,19-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene
CID 170678326
N-(4-phenylphenyl)-N-[5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-3-yl)naphthalen-1-yl]-9,9'-spirobi[fluorene]-1-amine
CID 169030041
5-tert-butyl-7-(4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-yl)naphthalene-1,2,3,4,6-pentol
CID 170679070
15-(4-tert-butylnaphthalen-2-yl)-4,4,7,7,9-pentamethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678793
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170679295
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170679302
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine
CID 168746356

Frequently Asked Questions

What is the IUPAC name of 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The IUPAC name of 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (CID 170678790) is 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.
What is the SMILES notation for 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The canonical SMILES for 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is CC1(C)CCC(C)(C)c2cc3c(cc21)sc1ccnc(-c2ccccc2)c13.
What is the InChIKey of 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The InChIKey is PQSISYOUTDUWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NS/c1-24(2)11-12-25(3,4)19-15-21-17(14-18(19)24)22-20(27-21)10-13-26-23(22)16-8-6-5-7-9-16/h5-10,13-15H,11-12H2,1-4H3.
What are the key properties of 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene has a molecular weight of 371.55 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is sourced from PubChem (CID 170678790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).