10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine

C95H69N3 — CID 88555704

About 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine

10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine (PubChem CID 88555704) has the molecular formula C95H69N3 and a molecular weight of 1252.62 g/mol. Its IUPAC name is 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine.

Molecular Properties

• Compound Name: 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine
• PubChem CID: 88555704
• Molecular Formula: C95H69N3
• Molecular Weight: 1252.62 g/mol
• Exact Mass: 1251.55
• IUPAC Name: 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine
• SMILES: CC1(C)c2cc(N(c3cccc(-c4ccccc4)c3)c3ccccc3-c3ccccc3)ccc2-c2cc3c(N(c4cccc(-c5ccccc5)c4)c4ccccc4-c4ccccc4)c4ccccc4c(N(c4cccc(-c5ccccc5)c4)c4ccccc4-c4ccccc4)c3cc21
• InChI: InChI=1S/C95H69N3/c1-95(2)88-63-78(96(75-47-29-44-72(60-75)66-32-9-3-10-33-66)90-55-26-23-50-79(90)69-38-15-6-16-39-69)58-59-82(88)85-64-86-87(65-89(85)95)94(98(77-49-31-46-74(62-77)68-36-13-5-14-37-68)92-57-28-25-52-81(92)71-42-19-8-20-43-71)84-54-22-21-53-83(84)93(86)97(76-48-30-45-73(61-76)67-34-11-4-12-35-67)91-56-27-24-51-80(91)70-40-17-7-18-41-70/h3-65H,1-2H3
• InChIKey: ITEKWYLJUMLJPO-UHFFFAOYSA-N
• XLogP: 26.71
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.62
LogP ≤ 5	26.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine?

The IUPAC name of 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine (CID 88555704) is 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine.

What is the SMILES notation for 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine?

The canonical SMILES for 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine is CC1(C)c2cc(N(c3cccc(-c4ccccc4)c3)c3ccccc3-c3ccccc3)ccc2-c2cc3c(N(c4cccc(-c5ccccc5)c4)c4ccccc4-c4ccccc4)c4ccccc4c(N(c4cccc(-c5ccccc5)c4)c4ccccc4-c4ccccc4)c3cc21.

What is the InChIKey of 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine?

The InChIKey is ITEKWYLJUMLJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H69N3/c1-95(2)88-63-78(96(75-47-29-44-72(60-75)66-32-9-3-10-33-66)90-55-26-23-50-79(90)69-38-15-6-16-39-69)58-59-82(88)85-64-86-87(65-89(85)95)94(98(77-49-31-46-74(62-77)68-36-13-5-14-37-68)92-57-28-25-52-81(92)71-42-19-8-20-43-71)84-54-22-21-53-83(84)93(86)97(76-48-30-45-73(61-76)67-34-11-4-12-35-67)91-56-27-24-51-80(91)70-40-17-7-18-41-70/h3-65H,1-2H3.

What are the key properties of 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine?

10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine has a molecular weight of 1252.62 g/mol, XLogP of 26.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine is sourced from PubChem (CID 88555704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).