12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

C139H81N19 — CID 161499634

About 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 161499634) has the molecular formula C139H81N19 and a molecular weight of 2017.31 g/mol. Its IUPAC name is 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
• PubChem CID: 161499634
• Molecular Formula: C139H81N19
• Molecular Weight: 2017.31 g/mol
• Exact Mass: 2015.69
• IUPAC Name: 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)-c2ccc3c5cnccc5n5c6cccnc6nc5c3c2C4)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2ccc3c5cnccc5n5c6cccnc6nc5c3c2C4)cc1.c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5cnccc5n5c6cccnc6nc5c3c2C4)cc1.c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3cnccc3n3c4cccnc4nc3c12
• InChI: InChI=1S/3C36H21N5.C31H18N4/c1-2-7-22(8-3-1)40-29-10-5-4-9-23(29)26-13-12-21-19-27-24(32(21)34(26)40)14-15-25-28-20-37-18-16-30(28)41-31-11-6-17-38-35(31)39-36(41)33(25)27;1-2-7-21(8-3-1)40-29-10-5-4-9-25(29)33-26-19-27-22(23(26)14-15-31(33)40)12-13-24-28-20-37-18-16-30(28)41-32-11-6-17-38-35(32)39-36(41)34(24)27;1-2-7-22(8-3-1)40-30-10-5-4-9-24(30)27-17-21-18-28-23(26(21)19-33(27)40)12-13-25-29-20-37-16-14-31(29)41-32-11-6-15-38-35(32)39-36(41)34(25)28;1-2-5-18-17(4-1)14-23-19(18)7-8-20-21-9-10-22-26-16-32-13-11-27(26)35-28-6-3-12-33-30(28)34-31(35)29(22)25(21)15-24(20)23/h2*1-18,20H,19H2;1-17,19-20H,18H2;1-13,16H,14-15H2
• InChIKey: WGQZNQLOCXDFQJ-UHFFFAOYSA-N
• XLogP: 31.48
• TPSA: 187.11 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.31
LogP ≤ 5	31.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The IUPAC name of 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 161499634) is 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The canonical SMILES for 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)-c2ccc3c5cnccc5n5c6cccnc6nc5c3c2C4)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2ccc3c5cnccc5n5c6cccnc6nc5c3c2C4)cc1.c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5cnccc5n5c6cccnc6nc5c3c2C4)cc1.c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3cnccc3n3c4cccnc4nc3c12.

What is the InChIKey of 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The InChIKey is WGQZNQLOCXDFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H21N5.C31H18N4/c1-2-7-22(8-3-1)40-29-10-5-4-9-23(29)26-13-12-21-19-27-24(32(21)34(26)40)14-15-25-28-20-37-18-16-30(28)41-31-11-6-17-38-35(31)39-36(41)33(25)27;1-2-7-21(8-3-1)40-29-10-5-4-9-25(29)33-26-19-27-22(23(26)14-15-31(33)40)12-13-24-28-20-37-18-16-30(28)41-32-11-6-17-38-35(32)39-36(41)34(24)27;1-2-7-22(8-3-1)40-30-10-5-4-9-24(30)27-17-21-18-28-23(26(21)19-33(27)40)12-13-25-29-20-37-16-14-31(29)41-32-11-6-15-38-35(32)39-36(41)34(25)28;1-2-5-18-17(4-1)14-23-19(18)7-8-20-21-9-10-22-26-16-32-13-11-27(26)35-28-6-3-12-33-30(28)34-31(35)29(22)25(21)15-24(20)23/h2*1-18,20H,19H2;1-17,19-20H,18H2;1-13,16H,14-15H2.

What are the key properties of 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene has a molecular weight of 2017.31 g/mol, XLogP of 31.48, 3 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-12,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;13-phenyl-13,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4,6(14),7,9,11,15,18,21(26),22,24,28(33),29,31,34-hexadecaene;14-phenyl-14,23,27,32,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,32,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 161499634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).