13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C28H20N2S — CID 144958755

IUPAC13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESc1ccc(S2(c3ccccc3)Cc3cnc4c5ccccc5c5cccc2c5n34)cc1
InChIInChI=1S/C28H20N2S/c1-3-10-21(11-4-1)31(22-12-5-2-6-13-22)19-20-18-29-28-25-15-8-7-14-23(25)24-16-9-17-26(31)27(24)30(20)28/h1-18H,19H2
InChIKeyQQCHYPQVEXXAPV-UHFFFAOYSA-N
MW416.55 g/mol
LogP7.44
Rot. Bonds2

About 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (PubChem CID 144958755) has the molecular formula C28H20N2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

Molecular Properties

Compound Name13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
PubChem CID144958755
Molecular FormulaC28H20N2S
Molecular Weight416.55 g/mol
Exact Mass416.13
IUPAC Name13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESc1ccc(S2(c3ccccc3)Cc3cnc4c5ccccc5c5cccc2c5n34)cc1
InChIInChI=1S/C28H20N2S/c1-3-10-21(11-4-1)31(22-12-5-2-6-13-22)19-20-18-29-28-25-15-8-7-14-23(25)24-16-9-17-26(31)27(24)30(20)28/h1-18H,19H2
InChIKeyQQCHYPQVEXXAPV-UHFFFAOYSA-N
XLogP7.44
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene with MolForge

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Related Compounds

9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane
CID 144958721
3,5-dibromoimidazo[1,2-f]phenanthridine
CID 118915715
12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118915726
magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride
CID 158596846
17-methyl-13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
CID 118933081
2-methyl-9-phenyl-12,25-diaza-9-silaheptacyclo[11.10.2.02,9.03,8.010,25.014,19.020,24]pentacosa-1(23),3,5,7,10,12,14,16,18,20(24),21-undecaene
CID 123882658
3-bromo-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 140950358
24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene
CID 140949125
CID 58944095
CID 58944095
5-methoxy-16-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
CID 118915697
23-methyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
CID 170187674
magnesium;(5-bromoimidazo[1,2-f]phenanthridin-3-yl)-(chloromethyl)-dimethylsilane;12,12-dimethyl-9,19-diaza-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13,13-dimethyl-9,19-diaza-13-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;propane;chloride
CID 159393922

Frequently Asked Questions

What is the IUPAC name of 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The IUPAC name of 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 144958755) is 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.
What is the SMILES notation for 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The canonical SMILES for 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is c1ccc(S2(c3ccccc3)Cc3cnc4c5ccccc5c5cccc2c5n34)cc1.
What is the InChIKey of 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The InChIKey is QQCHYPQVEXXAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2S/c1-3-10-21(11-4-1)31(22-12-5-2-6-13-22)19-20-18-29-28-25-15-8-7-14-23(25)24-16-9-17-26(31)27(24)30(20)28/h1-18H,19H2.
What are the key properties of 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene has a molecular weight of 416.55 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-diphenyl-13λ4-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is sourced from PubChem (CID 144958755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).