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

C29H27NS — CID 170678582

IUPAC15,15,18,18-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
SMILESCC1(C)CCC(C)(C)c2c1ccc1c2sc2cc3ccnc(-c4ccccc4)c3cc21
InChIInChI=1S/C29H27NS/c1-28(2)13-14-29(3,4)25-23(28)11-10-20-22-17-21-19(16-24(22)31-27(20)25)12-15-30-26(21)18-8-6-5-7-9-18/h5-12,15-17H,13-14H2,1-4H3
InChIKeyRCFZDTILKPITHS-UHFFFAOYSA-N
MW421.61 g/mol
LogP8.62
Rot. Bonds1

About 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

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 (PubChem CID 170678582) has the molecular formula C29H27NS and a molecular weight of 421.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,15,18,18-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
PubChem CID170678582
Molecular FormulaC29H27NS
Molecular Weight421.61 g/mol
Exact Mass421.19
IUPAC Name15,15,18,18-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
SMILESCC1(C)CCC(C)(C)c2c1ccc1c2sc2cc3ccnc(-c4ccccc4)c3cc21
InChIInChI=1S/C29H27NS/c1-28(2)13-14-29(3,4)25-23(28)11-10-20-22-17-21-19(16-24(22)31-27(20)25)12-15-30-26(21)18-8-6-5-7-9-18/h5-12,15-17H,13-14H2,1-4H3
InChIKeyRCFZDTILKPITHS-UHFFFAOYSA-N
XLogP8.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

4,4,7,7,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679055
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-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;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
CID 170678382
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-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;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium
CID 170678377
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
6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline
CID 118300282
1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene
CID 90076677
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
6,6,8,8-tetramethyl-1,7-diphenyl-7H-cyclopenta[g]isoquinoline
CID 162503638
1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile
CID 172523599
1-phenylisoquinolin-6-ol
CID 136504115
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679241
trimethyl-(1-phenyl-[1]benzothiolo[3,2-c]pyridin-6-yl)germane
CID 166018455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCC(C)(C)c2c1ccc1c2sc2cc3ccnc(-c4ccccc4)c3cc21.
What is the InChIKey of 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?
The InChIKey is RCFZDTILKPITHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NS/c1-28(2)13-14-29(3,4)25-23(28)11-10-20-22-17-21-19(16-24(22)31-27(20)25)12-15-30-26(21)18-8-6-5-7-9-18/h5-12,15-17H,13-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 421.61 g/mol, XLogP of 8.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170678582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).