25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene

C48H28N2S — CID 139574916

IUPAC25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c5ccc43)c6c7c89)cc2)cc1
InChIInChI=1S/C48H28N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-39-19-9-7-16-36(39)44-40(49)26-27-41-45(44)37-25-28-43-47-46-35(17-10-20-42(46)51-43)33-14-5-4-13-32(33)34-15-6-8-18-38(34)50(41)48(37)47/h1-28H
InChIKeyLFCIALBITIRXBR-UHFFFAOYSA-N
MW664.83 g/mol
LogP13.68
Rot. Bonds2

About 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene

25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene (PubChem CID 139574916) has the molecular formula C48H28N2S and a molecular weight of 664.83 g/mol. Its IUPAC name is 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene.

Molecular Properties

Compound Name25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene
PubChem CID139574916
Molecular FormulaC48H28N2S
Molecular Weight664.83 g/mol
Exact Mass664.20
IUPAC Name25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c5ccc43)c6c7c89)cc2)cc1
InChIInChI=1S/C48H28N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-39-19-9-7-16-36(39)44-40(49)26-27-41-45(44)37-25-28-43-47-46-35(17-10-20-42(46)51-43)33-14-5-4-13-32(33)34-15-6-8-18-38(34)50(41)48(37)47/h1-28H
InChIKeyLFCIALBITIRXBR-UHFFFAOYSA-N
XLogP13.68
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene with MolForge

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Related Compounds

25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;29-phenyl-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene
CID 162075736
30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene
CID 139575350
23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene
CID 158468170
27-[9-(4-phenylphenyl)carbazol-3-yl]-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
CID 139575097
10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
CID 171084621
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-[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
10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaene
CID 167271710
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
17-carbazol-9-yl-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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-nonaene
CID 162477807
26-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-15-thia-10,26-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 118242933
29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene
CID 139575136

Frequently Asked Questions

What is the IUPAC name of 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene?
The IUPAC name of 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene (CID 139574916) is 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene.
What is the SMILES notation for 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene?
The canonical SMILES for 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c5ccc43)c6c7c89)cc2)cc1.
What is the InChIKey of 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene?
The InChIKey is LFCIALBITIRXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-39-19-9-7-16-36(39)44-40(49)26-27-41-45(44)37-25-28-43-47-46-35(17-10-20-42(46)51-43)33-14-5-4-13-32(33)34-15-6-8-18-38(34)50(41)48(37)47/h1-28H.
What are the key properties of 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene?
25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene has a molecular weight of 664.83 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene is sourced from PubChem (CID 139574916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).