13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

C154H90N22 — CID 158449395

About 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 158449395) has the molecular formula C154H90N22 and a molecular weight of 2248.57 g/mol. Its IUPAC name is 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
• PubChem CID: 158449395
• Molecular Formula: C154H90N22
• Molecular Weight: 2248.57 g/mol
• Exact Mass: 2246.77
• IUPAC Name: 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3cc5c(cc32)c2cnccc2n2c3ccncc3nc52)Cc2ccccc2-4)cc1.c1ccc(-n2c3cc4c5cnccc5n5c6ccncc6nc5c4cc3c3c4c(ccc32)-c2ccccc2C4)cc1.c1ccc(-n2c3ccccc3c3cc4c5cc6c(cc5n(-c5ccccc5)c4cc32)c2cnccc2n2c3ccncc3nc62)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cc6c(cc5n(-c5ccccc5)c4c32)c2cnccc2n2c3ccncc3nc62)cc1
• InChI: InChI=1S/2C41H24N6.2C36H21N5/c1-3-9-25(10-4-1)45-35-14-8-7-13-27(35)29-19-30-31-20-32-28(21-38(31)46(40(30)22-39(29)45)26-11-5-2-6-12-26)33-23-42-17-15-36(33)47-37-16-18-43-24-34(37)44-41(32)47;1-3-9-25(10-4-1)45-35-14-8-7-13-27(35)28-15-16-29-31-21-32-30(22-38(31)46(40(29)39(28)45)26-11-5-2-6-12-26)33-23-42-19-17-36(33)47-37-18-20-43-24-34(37)44-41(32)47;1-2-7-23(8-3-1)40-34-17-25-22(14-21-6-4-5-9-24(21)25)15-27(34)28-16-29-26(18-35(28)40)30-19-37-12-10-32(30)41-33-11-13-38-20-31(33)39-36(29)41;1-2-7-22(8-3-1)40-33-11-10-24-23-9-5-4-6-21(23)16-26(24)35(33)28-17-27-25(18-34(28)40)29-19-37-14-12-31(29)41-32-13-15-38-20-30(32)39-36(27)41/h2*1-24H;1-13,15-20H,14H2;1-15,17-20H,16H2
• InChIKey: HDUIVDMGHDIQFD-UHFFFAOYSA-N
• XLogP: 36.06
• TPSA: 201.90 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.57
LogP ≤ 5	36.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The IUPAC name of 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 158449395) is 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The canonical SMILES for 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc(-n2c3cc4c(cc3c3cc5c(cc32)c2cnccc2n2c3ccncc3nc52)Cc2ccccc2-4)cc1.c1ccc(-n2c3cc4c5cnccc5n5c6ccncc6nc5c4cc3c3c4c(ccc32)-c2ccccc2C4)cc1.c1ccc(-n2c3ccccc3c3cc4c5cc6c(cc5n(-c5ccccc5)c4cc32)c2cnccc2n2c3ccncc3nc62)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cc6c(cc5n(-c5ccccc5)c4c32)c2cnccc2n2c3ccncc3nc62)cc1.

What is the InChIKey of 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The InChIKey is HDUIVDMGHDIQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H24N6.2C36H21N5/c1-3-9-25(10-4-1)45-35-14-8-7-13-27(35)29-19-30-31-20-32-28(21-38(31)46(40(30)22-39(29)45)26-11-5-2-6-12-26)33-23-42-17-15-36(33)47-37-16-18-43-24-34(37)44-41(32)47;1-3-9-25(10-4-1)45-35-14-8-7-13-27(35)28-15-16-29-31-21-32-30(22-38(31)46(40(29)39(28)45)26-11-5-2-6-12-26)33-23-42-19-17-36(33)47-37-18-20-43-24-34(37)44-41(32)47;1-2-7-23(8-3-1)40-34-17-25-22(14-21-6-4-5-9-24(21)25)15-27(34)28-16-29-26(18-35(28)40)30-19-37-12-10-32(30)41-33-11-13-38-20-31(33)39-36(29)41;1-2-7-22(8-3-1)40-33-11-10-24-23-9-5-4-6-21(23)16-26(24)35(33)28-17-27-25(18-34(28)40)29-19-37-14-12-31(29)41-32-13-15-38-20-30(32)39-36(27)41/h2*1-24H;1-13,15-20H,14H2;1-15,17-20H,16H2.

What are the key properties of 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene has a molecular weight of 2248.57 g/mol, XLogP of 36.06, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 13,17-diphenyl-13,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;14,17-diphenyl-14,17,23,27,31,34-hexazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(26),22,24,28(33),29,31,34-hexadecaene;17-phenyl-17,23,27,31,34-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 158449395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).