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

C48H28N2S — CID 139575350

IUPAC30-(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
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4sc6cccc7c8ccccc8c8ccccc8n5c3c4c67)cc2)cc1
InChIInChI=1S/C48H28N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)38-27-43-39(28-42(38)49)37-25-26-45-47-46-36(17-10-20-44(46)51-45)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(43)48(37)47/h1-28H
InChIKeyFGTVDFBLOIZNBV-UHFFFAOYSA-N
MW664.83 g/mol
LogP13.68
Rot. Bonds2

About 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

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 (PubChem CID 139575350) has the molecular formula C48H28N2S and a molecular weight of 664.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name30-(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
PubChem CID139575350
Molecular FormulaC48H28N2S
Molecular Weight664.83 g/mol
Exact Mass664.20
IUPAC Name30-(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
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4sc6cccc7c8ccccc8c8ccccc8n5c3c4c67)cc2)cc1
InChIInChI=1S/C48H28N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)38-27-43-39(28-42(38)49)37-25-26-45-47-46-36(17-10-20-44(46)51-45)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(43)48(37)47/h1-28H
InChIKeyFGTVDFBLOIZNBV-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 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 with MolForge

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Related Compounds

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
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
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
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
11-(4-phenylphenyl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 144868467
24-(3-triphenylen-2-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574836
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179751
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
4-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179732
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
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
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4sc6cccc7c8ccccc8c8ccccc8n5c3c4c67)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FGTVDFBLOIZNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)38-27-43-39(28-42(38)49)37-25-26-45-47-46-36(17-10-20-44(46)51-45)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(43)48(37)47/h1-28H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 139575350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).