12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene

C134H78N18 — CID 162231250

About 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene

12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 162231250) has the molecular formula C134H78N18 and a molecular weight of 1940.22 g/mol. Its IUPAC name is 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
• PubChem CID: 162231250
• Molecular Formula: C134H78N18
• Molecular Weight: 1940.22 g/mol
• Exact Mass: 1938.67
• IUPAC Name: 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)Cc2cc3c(cc2-4)c2ccncc2n2c4ncccc4nc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)Cc2cc3c(cc2-4)c2ccncc2n2c4ncccc4nc32)cc1.c1ccc2c(c1)Cc1c-2ccc2c1-c1cc3c4ccncc4n4c5ncccc5nc4c3cc1C2.c1ccc2c(c1)Cc1c-2ccc2c1Cc1cc3c(cc1-2)c1ccncc1n1c2ncccc2nc31
• InChI: InChI=1S/2C36H21N5.2C31H18N4/c1-2-7-23(8-3-1)40-30-11-5-4-9-25(30)34-31(40)13-12-21-17-22-18-28-27(19-26(22)33(21)34)24-14-16-37-20-32(24)41-35(28)39-29-10-6-15-38-36(29)41;1-2-7-23(8-3-1)40-32-11-5-4-9-24(32)29-19-27-22(17-33(29)40)15-21-16-30-28(18-26(21)27)25-12-14-37-20-34(25)41-35(30)39-31-10-6-13-38-36(31)41;1-2-5-20-17(4-1)13-25-21(20)8-7-18-12-19-14-26-24(15-23(19)29(18)25)22-9-11-32-16-28(22)35-30(26)34-27-6-3-10-33-31(27)35;1-2-5-19-17(4-1)12-24-20(19)7-8-21-23-15-26-22-9-11-32-16-29(22)35-30(27(26)14-18(23)13-25(21)24)34-28-6-3-10-33-31(28)35/h1-16,18-20H,17H2;1-14,16-20H,15H2;2*1-11,14-16H,12-13H2
• InChIKey: ZVLOHUFVTHKSAU-UHFFFAOYSA-N
• XLogP: 29.96
• TPSA: 182.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.22
LogP ≤ 5	29.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The IUPAC name of 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 162231250) is 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene.

What is the SMILES notation for 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The canonical SMILES for 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)Cc2cc3c(cc2-4)c2ccncc2n2c4ncccc4nc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)Cc2cc3c(cc2-4)c2ccncc2n2c4ncccc4nc32)cc1.c1ccc2c(c1)Cc1c-2ccc2c1-c1cc3c4ccncc4n4c5ncccc5nc4c3cc1C2.c1ccc2c(c1)Cc1c-2ccc2c1Cc1cc3c(cc1-2)c1ccncc1n1c2ncccc2nc31.

What is the InChIKey of 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The InChIKey is ZVLOHUFVTHKSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H21N5.2C31H18N4/c1-2-7-23(8-3-1)40-30-11-5-4-9-25(30)34-31(40)13-12-21-17-22-18-28-27(19-26(22)33(21)34)24-14-16-37-20-32(24)41-35(28)39-29-10-6-15-38-36(29)41;1-2-7-23(8-3-1)40-32-11-5-4-9-24(32)29-19-27-22(17-33(29)40)15-21-16-30-28(18-26(21)27)25-12-14-37-20-34(25)41-35(30)39-31-10-6-13-38-36(31)41;1-2-5-20-17(4-1)13-25-21(20)8-7-18-12-19-14-26-24(15-23(19)29(18)25)22-9-11-32-16-28(22)35-30(26)34-27-6-3-10-33-31(27)35;1-2-5-19-17(4-1)12-24-20(19)7-8-21-23-15-26-22-9-11-32-16-29(22)35-30(27(26)14-18(23)13-25(21)24)34-28-6-3-10-33-31(28)35/h1-16,18-20H,17H2;1-14,16-20H,15H2;2*1-11,14-16H,12-13H2.

What are the key properties of 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene?

12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene has a molecular weight of 1940.22 g/mol, XLogP of 29.96, 2 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-12,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;13-phenyl-13,22,27,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 162231250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).