17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene

C36H21N4S+ — CID 167379638

IUPAC17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3cc5c(cc32)c2nc3ccccc3n2c2cccc[n+]52)sc2ccccc24)cc1
InChIInChI=1S/C36H21N4S/c1-2-10-22(11-3-1)39-31-19-26-23-12-4-7-15-33(23)41-34(26)21-25(31)24-18-30-27(20-32(24)39)36-37-28-13-5-6-14-29(28)40(36)35-16-8-9-17-38(30)35/h1-21H/q+1
InChIKeySOZRGSTUBQBUNA-UHFFFAOYSA-N
MW541.66 g/mol
LogP8.84
Rot. Bonds1

About 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene

17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene (PubChem CID 167379638) has the molecular formula C36H21N4S+ and a molecular weight of 541.66 g/mol. Its IUPAC name is 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene.

Molecular Properties

Compound Name17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
PubChem CID167379638
Molecular FormulaC36H21N4S+
Molecular Weight541.66 g/mol
Exact Mass541.15
IUPAC Name17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3cc5c(cc32)c2nc3ccccc3n2c2cccc[n+]52)sc2ccccc24)cc1
InChIInChI=1S/C36H21N4S/c1-2-10-22(11-3-1)39-31-19-26-23-12-4-7-15-33(23)41-34(26)21-25(31)24-18-30-27(20-32(24)39)36-37-28-13-5-6-14-29(28)40(36)35-16-8-9-17-38(30)35/h1-21H/q+1
InChIKeySOZRGSTUBQBUNA-UHFFFAOYSA-N
XLogP8.84
TPSA26.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene with MolForge

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Related Compounds

17-phenyl-13-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7,9,11,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956688
10-phenyl-33-thia-10,15,22-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 140956749
28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene
CID 140956783
10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene
CID 140956344
10-phenyl-27-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene;10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene;14-phenyl-27-thia-2,9,14-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 159420328
4-phenyl-27-thia-4,15,22-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
CID 140956527
15-(4-indolo[1,2-a]quinoxalin-6-ylphenyl)-25-phenyl-5-thia-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 145180265
30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.013,18.023,31.024,29]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,31-pentadecaene
CID 139436351
27-phenyl-13-thia-2,9,27-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956735
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
20-oxa-27-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956676
11-(1-naphthalen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502874

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene?
The IUPAC name of 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene (CID 167379638) is 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene.
What is the SMILES notation for 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene?
The canonical SMILES for 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene is c1ccc(-n2c3cc4c(cc3c3cc5c(cc32)c2nc3ccccc3n2c2cccc[n+]52)sc2ccccc24)cc1.
What is the InChIKey of 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene?
The InChIKey is SOZRGSTUBQBUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N4S/c1-2-10-22(11-3-1)39-31-19-26-23-12-4-7-15-33(23)41-34(26)21-25(31)24-18-30-27(20-32(24)39)36-37-28-13-5-6-14-29(28)40(36)35-16-8-9-17-38(30)35/h1-21H/q+1.
What are the key properties of 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene?
17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene has a molecular weight of 541.66 g/mol, XLogP of 8.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-7-thia-17,22,29-triaza-35-azonianonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene is sourced from PubChem (CID 167379638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).