7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

C139H81N19 — CID 161363475

About 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 161363475) has the molecular formula C139H81N19 and a molecular weight of 2017.31 g/mol. Its IUPAC name is 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
• PubChem CID: 161363475
• Molecular Formula: C139H81N19
• Molecular Weight: 2017.31 g/mol
• Exact Mass: 2015.69
• IUPAC Name: 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)-c2cc3c5cnccc5n5c6ncccc6nc5c3cc2C4)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)Cc2c-4ccc3c4cnccc4n4c5ncccc5nc4c23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2cc3c5cnccc5n5c6ncccc6nc5c3cc2C4)cc1.c1ccc2c(c1)Cc1cc3c(cc1-2)-c1ccc2c4cnccc4n4c5ncccc5nc4c2c1C3
• InChI: InChI=1S/3C36H21N5.C31H18N4/c1-2-7-22(8-3-1)40-29-11-5-4-9-25(29)34-31(40)15-12-21-19-26-23(32(21)34)13-14-24-27-20-37-18-16-30(27)41-35-28(10-6-17-38-35)39-36(41)33(24)26;1-2-7-22(8-3-1)40-31-11-5-4-9-24(31)34-27-17-21-18-28-26(19-25(21)23(27)12-13-33(34)40)29-20-37-16-14-32(29)41-35(28)39-30-10-6-15-38-36(30)41;1-2-7-23(8-3-1)40-32-11-5-4-9-24(32)28-16-21-15-22-17-29-27(18-25(22)26(21)19-34(28)40)30-20-37-14-12-33(30)41-35(29)39-31-10-6-13-38-36(31)41;1-2-5-20-17(4-1)12-18-13-19-14-25-21(24(19)15-23(18)20)7-8-22-26-16-32-11-9-28(26)35-30-27(6-3-10-33-30)34-31(35)29(22)25/h1-18,20H,19H2;1-16,18-20H,17H2;1-14,16-20H,15H2;1-11,13,15-16H,12,14H2
• InChIKey: VPMQGKLKLJXMSV-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 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The IUPAC name of 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 161363475) is 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The canonical SMILES for 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)-c2cc3c5cnccc5n5c6ncccc6nc5c3cc2C4)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)Cc2c-4ccc3c4cnccc4n4c5ncccc5nc4c23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2cc3c5cnccc5n5c6ncccc6nc5c3cc2C4)cc1.c1ccc2c(c1)Cc1cc3c(cc1-2)-c1ccc2c4cnccc4n4c5ncccc5nc4c2c1C3.

What is the InChIKey of 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

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

What are the key properties of 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(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 7-phenyl-7,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,22,27,29,33-pentazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene;8-phenyl-8,23,27,29,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 161363475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).