14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C30H21NS — CID 163673406

IUPAC14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESC1=CC(c2ccccc2)=CC(n2c3ccccc3c3c4c(ccc32)sc2ccccc24)C1
InChIInChI=1S/C30H21NS/c1-2-9-20(10-3-1)21-11-8-12-22(19-21)31-25-15-6-4-13-23(25)29-26(31)17-18-28-30(29)24-14-5-7-16-27(24)32-28/h1-11,13-19,22H,12H2
InChIKeyJENPLUVKOZVDFT-UHFFFAOYSA-N
MW427.57 g/mol
LogP8.75
Rot. Bonds2

About 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 163673406) has the molecular formula C30H21NS and a molecular weight of 427.57 g/mol. Its IUPAC name is 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID163673406
Molecular FormulaC30H21NS
Molecular Weight427.57 g/mol
Exact Mass427.14
IUPAC Name14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESC1=CC(c2ccccc2)=CC(n2c3ccccc3c3c4c(ccc32)sc2ccccc24)C1
InChIInChI=1S/C30H21NS/c1-2-9-20(10-3-1)21-11-8-12-22(19-21)31-25-15-6-4-13-23(25)29-26(31)17-18-28-30(29)24-14-5-7-16-27(24)32-28/h1-11,13-19,22H,12H2
InChIKeyJENPLUVKOZVDFT-UHFFFAOYSA-N
XLogP8.75
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]carbazole
CID 166859669
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 139447207
14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129035064
9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170086624
21,43-diphenyl-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289754
4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]-8-cyclohexa-1,5-dien-1-yl-4H-[1]benzofuro[3,2-d][1,3]oxazine
CID 163963214
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
14-(3-phenylquinoxalin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 139422459
2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
CID 142615052
36-phenyl-25-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,33.024,32.026,31.034,38.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(33),22,24(32),26,28,30,34,36-octadecaene
CID 170285602
14-(3-naphthalen-2-ylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166844629

Frequently Asked Questions

What is the IUPAC name of 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 163673406) is 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is C1=CC(c2ccccc2)=CC(n2c3ccccc3c3c4c(ccc32)sc2ccccc24)C1.
What is the InChIKey of 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is JENPLUVKOZVDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NS/c1-2-9-20(10-3-1)21-11-8-12-22(19-21)31-25-15-6-4-13-23(25)29-26(31)17-18-28-30(29)24-14-5-7-16-27(24)32-28/h1-11,13-19,22H,12H2.
What are the key properties of 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 427.57 g/mol, XLogP of 8.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-phenylcyclohexa-2,4-dien-1-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 163673406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).