13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene

C105H61N9S2 — CID 157079456

About 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene

13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene (PubChem CID 157079456) has the molecular formula C105H61N9S2 and a molecular weight of 1512.84 g/mol. Its IUPAC name is 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene.

Molecular Properties

• Compound Name: 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene
• PubChem CID: 157079456
• Molecular Formula: C105H61N9S2
• Molecular Weight: 1512.84 g/mol
• Exact Mass: 1511.45
• IUPAC Name: 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4c4nc5ccccc5n4c23)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6c7ccccc7sc6c5n5c6ccccc6nc5c4c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6sc7ccccc7c6c5n5c6ccccc6nc5c4c32)cc1
• InChI: InChI=1S/2C37H21N3S.C31H19N3/c1-2-10-22(11-3-1)39-29-15-7-4-12-23(29)25-19-18-24-26-20-21-32-33(27-13-5-9-17-31(27)41-32)35(26)40-30-16-8-6-14-28(30)38-37(40)34(24)36(25)39;1-2-10-22(11-3-1)39-30-15-7-4-12-23(30)26-19-18-25-27-20-21-28-24-13-5-9-17-32(24)41-36(28)35(27)40-31-16-8-6-14-29(31)38-37(40)33(25)34(26)39;1-2-10-20(11-3-1)33-26-16-8-6-14-24(26)29-28(33)19-18-22-21-12-4-5-13-23(21)31-32-25-15-7-9-17-27(25)34(31)30(22)29/h2*1-21H;1-19H
• InChIKey: ADIZMFSLCJRPEC-UHFFFAOYSA-N
• XLogP: 28.41
• TPSA: 66.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.84
LogP ≤ 5	28.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene?

The IUPAC name of 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene (CID 157079456) is 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene.

What is the SMILES notation for 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene?

The canonical SMILES for 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene is c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4c4nc5ccccc5n4c23)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6c7ccccc7sc6c5n5c6ccccc6nc5c4c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6sc7ccccc7c6c5n5c6ccccc6nc5c4c32)cc1.

What is the InChIKey of 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene?

The InChIKey is ADIZMFSLCJRPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H21N3S.C31H19N3/c1-2-10-22(11-3-1)39-29-15-7-4-12-23(29)25-19-18-24-26-20-21-32-33(27-13-5-9-17-31(27)41-32)35(26)40-30-16-8-6-14-28(30)38-37(40)34(24)36(25)39;1-2-10-22(11-3-1)39-30-15-7-4-12-23(30)26-19-18-25-27-20-21-28-24-13-5-9-17-32(24)41-36(28)35(27)40-31-16-8-6-14-29(31)38-37(40)33(25)34(26)39;1-2-10-20(11-3-1)33-26-16-8-6-14-24(26)29-28(33)19-18-22-21-12-4-5-13-23(21)31-32-25-15-7-9-17-27(25)34(31)30(22)29/h2*1-21H;1-19H.

What are the key properties of 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene?

13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene has a molecular weight of 1512.84 g/mol, XLogP of 28.41, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 157079456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).