22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine

C75H56N6 — CID 168856560

About 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine

22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine (PubChem CID 168856560) has the molecular formula C75H56N6 and a molecular weight of 1041.32 g/mol. Its IUPAC name is 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine.

Molecular Properties

• Compound Name: 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine
• PubChem CID: 168856560
• Molecular Formula: C75H56N6
• Molecular Weight: 1041.32 g/mol
• Exact Mass: 1040.46
• IUPAC Name: 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc3c4c2c2cc(CN(c5ccccc5)c5ccccc5)ccc2n4c2ccc(N(c4ccccc4)c4ccccc4)c4c5cc(CN(c6ccccc6)c6ccccc6)ccc5n3c42)cc1
• InChI: InChI=1S/C75H56N6/c1-53-37-41-63(42-38-53)79(62-35-21-8-22-36-62)69-46-48-71-75-73(69)65-50-55(52-77(58-27-13-4-14-28-58)59-29-15-5-16-30-59)40-44-67(65)81(75)70-47-45-68(78(60-31-17-6-18-32-60)61-33-19-7-20-34-61)72-64-49-54(39-43-66(64)80(71)74(70)72)51-76(56-23-9-2-10-24-56)57-25-11-3-12-26-57/h2-50H,51-52H2,1H3
• InChIKey: BNUVAAWLLKKEBD-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 21.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.32
LogP ≤ 5	20.17
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 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine?

The IUPAC name of 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine (CID 168856560) is 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine.

What is the SMILES notation for 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine?

The canonical SMILES for 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine is Cc1ccc(N(c2ccccc2)c2ccc3c4c2c2cc(CN(c5ccccc5)c5ccccc5)ccc2n4c2ccc(N(c4ccccc4)c4ccccc4)c4c5cc(CN(c6ccccc6)c6ccccc6)ccc5n3c42)cc1.

What is the InChIKey of 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine?

The InChIKey is BNUVAAWLLKKEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H56N6/c1-53-37-41-63(42-38-53)79(62-35-21-8-22-36-62)69-46-48-71-75-73(69)65-50-55(52-77(58-27-13-4-14-28-58)59-29-15-5-16-30-59)40-44-67(65)81(75)70-47-45-68(78(60-31-17-6-18-32-60)61-33-19-7-20-34-61)72-64-49-54(39-43-66(64)80(71)74(70)72)51-76(56-23-9-2-10-24-56)57-25-11-3-12-26-57/h2-50H,51-52H2,1H3.

What are the key properties of 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine?

22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine has a molecular weight of 1041.32 g/mol, XLogP of 20.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-N-(4-methylphenyl)-10-N,10-N,22-N-triphenyl-6,18-bis[(N-phenylanilino)methyl]-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-10,22-diamine is sourced from PubChem (CID 168856560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).