10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine

C59H48N6 — CID 88555608

About 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine

10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine (PubChem CID 88555608) has the molecular formula C59H48N6 and a molecular weight of 841.08 g/mol. Its IUPAC name is 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine.

Molecular Properties

• Compound Name: 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine
• PubChem CID: 88555608
• Molecular Formula: C59H48N6
• Molecular Weight: 841.08 g/mol
• Exact Mass: 840.39
• IUPAC Name: 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine
• SMILES: Cc1ccc(N(c2ccc3c(N(c4ccc(C)cc4)c4ccccn4)c4cc5c(cc4c(N(c4ccccc4)c4ccc(C)cn4)c3c2)-c2ccccc2C5(C)C)c2ccccn2)cc1
• InChI: InChI=1S/C59H48N6/c1-39-21-26-43(27-22-39)63(54-19-11-13-33-60-54)45-30-31-47-49(35-45)58(64(42-15-7-6-8-16-42)56-32-25-41(3)38-62-56)50-36-48-46-17-9-10-18-52(46)59(4,5)53(48)37-51(50)57(47)65(55-20-12-14-34-61-55)44-28-23-40(2)24-29-44/h6-38H,1-5H3
• InChIKey: OCOXTUNYDTUQCU-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 48.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.08
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine?

The IUPAC name of 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine (CID 88555608) is 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine.

What is the SMILES notation for 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine?

The canonical SMILES for 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine is Cc1ccc(N(c2ccc3c(N(c4ccc(C)cc4)c4ccccn4)c4cc5c(cc4c(N(c4ccccc4)c4ccc(C)cn4)c3c2)-c2ccccc2C5(C)C)c2ccccn2)cc1.

What is the InChIKey of 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine?

The InChIKey is OCOXTUNYDTUQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N6/c1-39-21-26-43(27-22-39)63(54-19-11-13-33-60-54)45-30-31-47-49(35-45)58(64(42-15-7-6-8-16-42)56-32-25-41(3)38-62-56)50-36-48-46-17-9-10-18-52(46)59(4,5)53(48)37-51(50)57(47)65(55-20-12-14-34-61-55)44-28-23-40(2)24-29-44/h6-38H,1-5H3.

What are the key properties of 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine?

10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine has a molecular weight of 841.08 g/mol, XLogP of 15.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-14-N,18-N-bis(4-methylphenyl)-21-N-(5-methyl-2-pyridinyl)-21-N-phenyl-14-N,18-N-dipyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine is sourced from PubChem (CID 88555608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).