12-phenyl-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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 160881670

About 12-phenyl-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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 160881670) has the molecular formula C139H81N19 and a molecular weight of 2017.31 g/mol. Its IUPAC name is 12-phenyl-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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: 160881670
• Molecular Formula: C139H81N19
• Molecular Weight: 2017.31 g/mol
• Exact Mass: 2015.69
• IUPAC Name: 12-phenyl-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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)-c2ccc3c5ccncc5n5c6ccncc6nc5c3c2C4)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2ccc3c5ccncc5n5c6ccncc6nc5c3c2C4)cc1.c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5ccncc5n5c6ccncc6nc5c3c2C4)cc1.c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3ccncc3n3c4ccncc4nc3c12
• InChI: InChI=1S/3C36H21N5.C31H18N4/c1-2-6-22(7-3-1)40-31-9-5-4-8-24(31)28-16-21-17-29-23(27(21)18-33(28)40)10-11-26-25-12-14-38-20-34(25)41-32-13-15-37-19-30(32)39-36(41)35(26)29;1-2-6-22(7-3-1)40-30-9-5-4-8-23(30)27-11-10-21-18-28-26(33(21)35(27)40)13-12-25-24-14-16-38-20-32(24)41-31-15-17-37-19-29(31)39-36(41)34(25)28;1-2-6-21(7-3-1)40-30-9-5-4-8-26(30)34-27-18-28-22(23(27)12-13-32(34)40)10-11-25-24-14-16-38-20-33(24)41-31-15-17-37-19-29(31)39-36(41)35(25)28;1-2-4-18-17(3-1)13-24-19(18)5-6-20-21-7-8-23-22-9-11-33-16-29(22)35-28-10-12-32-15-27(28)34-31(35)30(23)26(21)14-25(20)24/h1-16,18-20H,17H2;2*1-17,19-20H,18H2;1-12,15-16H,13-14H2
• InChIKey: SNCPINUZHHLOHA-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-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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 160881670) is 12-phenyl-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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)-c2ccc3c5ccncc5n5c6ccncc6nc5c3c2C4)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2ccc3c5ccncc5n5c6ccncc6nc5c3c2C4)cc1.c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5ccncc5n5c6ccncc6nc5c3c2C4)cc1.c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2c3ccncc3n3c4ccncc4nc3c12.

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

What are the key properties of 12-phenyl-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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-12,24,27,31,34-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-13,24,27,31,34-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-14,24,27,31,34-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;24,27,31,34-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 160881670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).