31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene

C97H55N11S3 — CID 157145948

About 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene

31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene (PubChem CID 157145948) has the molecular formula C97H55N11S3 and a molecular weight of 1470.79 g/mol. Its IUPAC name is 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene
• PubChem CID: 157145948
• Molecular Formula: C97H55N11S3
• Molecular Weight: 1470.79 g/mol
• Exact Mass: 1469.38
• IUPAC Name: 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2ccccc2n2ccnc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2cccnc2n2ccnc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2ncccc2n2ccnc42)cc1
• InChI: InChI=1S/C33H19N3S.2C32H18N4S/c1-2-8-20(9-3-1)36-28-19-26-24(21-10-4-6-12-27(21)35-17-16-34-33(26)35)18-25(28)22-14-15-30-31(32(22)36)23-11-5-7-13-29(23)37-30;1-2-7-19(8-3-1)36-26-18-25-23(21-10-6-14-33-31(21)35-16-15-34-32(25)35)17-24(26)20-12-13-28-29(30(20)36)22-9-4-5-11-27(22)37-28;1-2-7-19(8-3-1)36-26-18-24-23(30-25(10-6-14-33-30)35-16-15-34-32(24)35)17-22(26)20-12-13-28-29(31(20)36)21-9-4-5-11-27(21)37-28/h1-19H;2*1-18H
• InChIKey: AKRXOGRLTIKNEI-UHFFFAOYSA-N
• XLogP: 26.11
• TPSA: 92.47 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.79
LogP ≤ 5	26.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene?

The IUPAC name of 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene (CID 157145948) is 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene.

What is the SMILES notation for 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene?

The canonical SMILES for 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene is c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2ccccc2n2ccnc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2cccnc2n2ccnc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2ncccc2n2ccnc42)cc1.

What is the InChIKey of 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene?

The InChIKey is AKRXOGRLTIKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3S.2C32H18N4S/c1-2-8-20(9-3-1)36-28-19-26-24(21-10-4-6-12-27(21)35-17-16-34-33(26)35)18-25(28)22-14-15-30-31(32(22)36)23-11-5-7-13-29(23)37-30;1-2-7-19(8-3-1)36-26-18-25-23(21-10-6-14-33-31(21)35-16-15-34-32(25)35)17-24(26)20-12-13-28-29(30(20)36)22-9-4-5-11-27(22)37-28;1-2-7-19(8-3-1)36-26-18-24-23(30-25(10-6-14-33-30)35-16-15-34-32(24)35)17-22(26)20-12-13-28-29(31(20)36)21-9-4-5-11-27(21)37-28/h1-19H;2*1-18H.

What are the key properties of 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene?

31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene has a molecular weight of 1470.79 g/mol, XLogP of 26.11, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene is sourced from PubChem (CID 157145948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).