22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane

C28H19NS2 — CID 145261554

IUPAC22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
SMILESS.c1ccc(-n2c3ccccc3c3cc4ccc5sc6ccccc6c5c4cc32)cc1
InChIInChI=1S/C28H17NS.H2S/c1-2-8-19(9-3-1)29-24-12-6-4-10-20(24)23-16-18-14-15-27-28(22(18)17-25(23)29)21-11-5-7-13-26(21)30-27;/h1-17H;1H2
InChIKeyIUJCADGMGCBVDA-UHFFFAOYSA-N
MW433.60 g/mol
LogP8.42
Rot. Bonds1

About 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane

22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane (PubChem CID 145261554) has the molecular formula C28H19NS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane.

Molecular Properties

Compound Name22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
PubChem CID145261554
Molecular FormulaC28H19NS2
Molecular Weight433.60 g/mol
Exact Mass433.10
IUPAC Name22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
SMILESS.c1ccc(-n2c3ccccc3c3cc4ccc5sc6ccccc6c5c4cc32)cc1
InChIInChI=1S/C28H17NS.H2S/c1-2-8-19(9-3-1)29-24-12-6-4-10-20(24)23-16-18-14-15-27-28(22(18)17-25(23)29)21-11-5-7-13-26(21)30-27;/h1-17H;1H2
InChIKeyIUJCADGMGCBVDA-UHFFFAOYSA-N
XLogP8.42
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane with MolForge

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Related Compounds

22-[7-(9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621526
9-dibenzothiophen-3-yl-22-phenyl-9,22-diazahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 122465459
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170042092
22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621491
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122466032
N-(9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)-N,9-diphenylcarbazol-3-amine
CID 162475527
10-dibenzothiophen-2-yl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324812
dibenzothiophene;9-phenylcarbazole
CID 142415981
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
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenylcarbazol-3-amine
CID 170041506
3-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009509
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane?
The IUPAC name of 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane (CID 145261554) is 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane.
What is the SMILES notation for 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane?
The canonical SMILES for 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane is S.c1ccc(-n2c3ccccc3c3cc4ccc5sc6ccccc6c5c4cc32)cc1.
What is the InChIKey of 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane?
The InChIKey is IUJCADGMGCBVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NS.H2S/c1-2-8-19(9-3-1)29-24-12-6-4-10-20(24)23-16-18-14-15-27-28(22(18)17-25(23)29)21-11-5-7-13-26(21)30-27;/h1-17H;1H2.
What are the key properties of 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane?
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane has a molecular weight of 433.60 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane is sourced from PubChem (CID 145261554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).