3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

C170H98N4 — CID 161449707

About 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 161449707) has the molecular formula C170H98N4 and a molecular weight of 2196.68 g/mol. Its IUPAC name is 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

Molecular Properties

• Compound Name: 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
• PubChem CID: 161449707
• Molecular Formula: C170H98N4
• Molecular Weight: 2196.68 g/mol
• Exact Mass: 2194.78
• IUPAC Name: 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
• SMILES: C1=CC2c3ccccc3C3=CC=NC(=C1c1cc4c5cccc6c5c(cc4c4ccccc14)-c1ccccc1-6)C32.Cc1ccc2c(c1)c(-c1cc3c4c(cccc4n1)-c1ccccc1-3)cc1c3ccc(C)c4c3c(cc21)-c1ccccc1-4.c1ccc(-c2ccc3c(c2)c(-c2cc4c5c(cccc5n2)-c2ccccc2-4)cc2c4ccc(-c5ccccc5)c5c4c(cc32)-c2ccccc2-5)cc1.c1ccc2c(c1)-c1cccc3nc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ccccc4-7)cc-2c13
• InChI: InChI=1S/C51H29N.C41H25N.C39H21N.C39H23N/c1-3-12-30(13-4-1)32-22-23-37-41(26-32)44(48-29-46-35-17-8-7-16-34(35)38-20-11-21-47(52-48)49(38)46)27-43-40-25-24-33(31-14-5-2-6-15-31)50-39-19-10-9-18-36(39)45(51(40)50)28-42(37)43;1-22-14-16-27-31(18-22)34(38-21-36-25-9-4-3-8-24(25)29-12-7-13-37(42-38)40(29)36)19-33-30-17-15-23(2)39-28-11-6-5-10-26(28)35(41(30)39)20-32(27)33;1-5-13-26-22(9-1)28-15-7-16-30-32-19-33(25-12-4-3-11-24(25)31(32)20-34(26)38(28)30)37-21-35-27-14-6-2-10-23(27)29-17-8-18-36(40-37)39(29)35;1-2-9-23-22(8-1)30-16-17-32(39-38(30)31(23)18-19-40-39)33-20-35-29-15-7-14-28-24-10-3-6-13-27(24)36(37(28)29)21-34(35)26-12-5-4-11-25(26)33/h1-29H;3-21H,1-2H3;1-21H;1-21,30,38H
• InChIKey: WAJGKHROODMXEE-UHFFFAOYSA-N
• XLogP: 45.88
• TPSA: 51.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2196.68
LogP ≤ 5	45.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The IUPAC name of 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 161449707) is 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

What is the SMILES notation for 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The canonical SMILES for 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is C1=CC2c3ccccc3C3=CC=NC(=C1c1cc4c5cccc6c5c(cc4c4ccccc14)-c1ccccc1-6)C32.Cc1ccc2c(c1)c(-c1cc3c4c(cccc4n1)-c1ccccc1-3)cc1c3ccc(C)c4c3c(cc21)-c1ccccc1-4.c1ccc(-c2ccc3c(c2)c(-c2cc4c5c(cccc5n2)-c2ccccc2-4)cc2c4ccc(-c5ccccc5)c5c4c(cc32)-c2ccccc2-5)cc1.c1ccc2c(c1)-c1cccc3nc(-c4cc5c6cccc7c6c(cc5c5ccccc45)-c4ccccc4-7)cc-2c13.

What is the InChIKey of 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The InChIKey is WAJGKHROODMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N.C41H25N.C39H21N.C39H23N/c1-3-12-30(13-4-1)32-22-23-37-41(26-32)44(48-29-46-35-17-8-7-16-34(35)38-20-11-21-47(52-48)49(38)46)27-43-40-25-24-33(31-14-5-2-6-15-31)50-39-19-10-9-18-36(39)45(51(40)50)28-42(37)43;1-22-14-16-27-31(18-22)34(38-21-36-25-9-4-3-8-24(25)29-12-7-13-37(42-38)40(29)36)19-33-30-17-15-23(2)39-28-11-6-5-10-26(28)35(41(30)39)20-32(27)33;1-5-13-26-22(9-1)28-15-7-16-30-32-19-33(25-12-4-3-11-24(25)31(32)20-34(26)38(28)30)37-21-35-27-14-6-2-10-23(27)29-17-8-18-36(40-37)39(29)35;1-2-9-23-22(8-1)30-16-17-32(39-38(30)31(23)18-19-40-39)33-20-35-29-15-7-14-28-24-10-3-6-13-27(24)36(37(28)29)21-34(35)26-12-5-4-11-25(26)33/h1-29H;3-21H,1-2H3;1-21H;1-21,30,38H.

What are the key properties of 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene has a molecular weight of 2196.68 g/mol, XLogP of 45.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7,21-dimethyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;3-(7,21-diphenyl-4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,10,12,14-heptaene;3-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is sourced from PubChem (CID 161449707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).