6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine

C86H78N6 — CID 168856496

About 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine

6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine (PubChem CID 168856496) has the molecular formula C86H78N6 and a molecular weight of 1195.61 g/mol. Its IUPAC name is 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine.

Molecular Properties

• Compound Name: 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine
• PubChem CID: 168856496
• Molecular Formula: C86H78N6
• Molecular Weight: 1195.61 g/mol
• Exact Mass: 1194.63
• IUPAC Name: 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine
• SMILES: Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3c(c2)c2c(N(c4ccccc4)c4cc(C)cc(C)c4)ccc4c2n3c2ccc(N(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)c3c5cc(N(c6cc(C)cc(C)c6)c6cc(C)cc(C)c6)ccc5n4c32)c1
• InChI: InChI=1S/C86H78N6/c1-51-28-52(2)36-68(35-51)87(69-37-53(3)29-54(4)38-69)66-20-22-77-75(49-66)83-79(89(65-18-16-15-17-19-65)72-43-59(9)32-60(10)44-72)24-26-81-85(83)91(77)82-27-25-80(90(73-45-61(11)33-62(12)46-73)74-47-63(13)34-64(14)48-74)84-76-50-67(21-23-78(76)92(81)86(82)84)88(70-39-55(5)30-56(6)40-70)71-41-57(7)31-58(8)42-71/h15-50H,1-14H3
• InChIKey: QOIYUWUJFITFDN-UHFFFAOYSA-N
• XLogP: 24.44
• TPSA: 21.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.61
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine?

The IUPAC name of 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine (CID 168856496) is 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine.

What is the SMILES notation for 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine?

The canonical SMILES for 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc3c(c2)c2c(N(c4ccccc4)c4cc(C)cc(C)c4)ccc4c2n3c2ccc(N(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)c3c5cc(N(c6cc(C)cc(C)c6)c6cc(C)cc(C)c6)ccc5n4c32)c1.

What is the InChIKey of 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine?

The InChIKey is QOIYUWUJFITFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H78N6/c1-51-28-52(2)36-68(35-51)87(69-37-53(3)29-54(4)38-69)66-20-22-77-75(49-66)83-79(89(65-18-16-15-17-19-65)72-43-59(9)32-60(10)44-72)24-26-81-85(83)91(77)82-27-25-80(90(73-45-61(11)33-62(12)46-73)74-47-63(13)34-64(14)48-74)84-76-50-67(21-23-78(76)92(81)86(82)84)88(70-39-55(5)30-56(6)40-70)71-41-57(7)31-58(8)42-71/h15-50H,1-14H3.

What are the key properties of 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine?

6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine has a molecular weight of 1195.61 g/mol, XLogP of 24.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,6-N,10-N,18-N,18-N,22-N,22-N-heptakis(3,5-dimethylphenyl)-10-N-phenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3(8),4,6,9,11,13(26),15(20),16,18,21,23-dodecaene-6,10,18,22-tetramine is sourced from PubChem (CID 168856496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).