9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

C28H17NS — CID 177278750

IUPAC9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)sc2cc3ccccc3cc24)cc1
InChIInChI=1S/C28H17NS/c1-2-10-20(11-3-1)29-23-13-7-6-12-21(23)27-24(29)14-15-25-28(27)22-16-18-8-4-5-9-19(18)17-26(22)30-25/h1-17H
InChIKeyNBIVPVOWBIYODR-UHFFFAOYSA-N
MW399.52 g/mol
LogP8.30
Rot. Bonds1

About 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (PubChem CID 177278750) has the molecular formula C28H17NS and a molecular weight of 399.52 g/mol. Its IUPAC name is 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
PubChem CID177278750
Molecular FormulaC28H17NS
Molecular Weight399.52 g/mol
Exact Mass399.11
IUPAC Name9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
SMILESc1ccc(-n2c3ccccc3c3c4c(ccc32)sc2cc3ccccc3cc24)cc1
InChIInChI=1S/C28H17NS/c1-2-10-20(11-3-1)29-23-13-7-6-12-21(23)27-24(29)14-15-25-28(27)22-16-18-8-4-5-9-19(18)17-26(22)30-25/h1-17H
InChIKeyNBIVPVOWBIYODR-UHFFFAOYSA-N
XLogP8.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene with MolForge

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Related Compounds

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 122466121
12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene
CID 148604778
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
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593675
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-(3,5-diphenylphenyl)-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-naphthalen-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;14-(3-phenylphenyl)-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-(4-phenylphenyl)-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-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 157179687
14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 171575705
42-phenyl-37-thia-42-azadecacyclo[30.3.1.12,6.13,35.17,11.110,13.112,16.117,21.122,26.127,31]tetratetraconta-1(35),2,4,6(44),7(43),8,10,12,14,16(41),17,19,21(40),22(39),23,25,27(38),28,30,32(36),33-henicosaene
CID 122581037
18-carbazol-9-yl-14-naphthalen-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(20),16,18-nonaene
CID 122593667
15-phenyl-13-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371570
14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593601
3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 122466084

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?
The IUPAC name of 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (CID 177278750) is 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.
What is the SMILES notation for 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?
The canonical SMILES for 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)sc2cc3ccccc3cc24)cc1.
What is the InChIKey of 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?
The InChIKey is NBIVPVOWBIYODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NS/c1-2-10-20(11-3-1)29-23-13-7-6-12-21(23)27-24(29)14-15-25-28(27)22-16-18-8-4-5-9-19(18)17-26(22)30-25/h1-17H.
What are the key properties of 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?
9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene has a molecular weight of 399.52 g/mol, XLogP of 8.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 177278750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).