14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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

C89H65N3 — CID 123604296

About 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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

14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 123604296) has the molecular formula C89H65N3 and a molecular weight of 1176.52 g/mol. Its IUPAC name is 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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: 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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: 123604296
• Molecular Formula: C89H65N3
• Molecular Weight: 1176.52 g/mol
• Exact Mass: 1175.52
• IUPAC Name: 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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: C=CC=Cc1ccccc1N(c1cccc(-c2ccccc2)c1)c1c2ccccc2c(N(c2cccc(-c3ccccc3)c2)c2cccc3ccccc23)c2cc3c(cc12)C(C)(C)c1cc(N(c2cccc(-c4ccccc4)c2)c2cccc4ccccc24)ccc1-3
• InChI: InChI=1S/C89H65N3/c1-4-5-28-66-37-17-22-50-84(66)91(71-44-24-41-68(56-71)62-31-11-7-12-32-62)88-78-49-21-20-48-77(78)87(92(86-52-27-39-65-36-16-19-47-75(65)86)72-45-25-42-69(57-72)63-33-13-8-14-34-63)80-59-79-76-54-53-73(58-82(76)89(2,3)83(79)60-81(80)88)90(85-51-26-38-64-35-15-18-46-74(64)85)70-43-23-40-67(55-70)61-29-9-6-10-30-61/h4-60H,1H2,2-3H3
• InChIKey: RALJFKLEJGIGMN-UHFFFAOYSA-N
• XLogP: 25.22
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.52
LogP ≤ 5	25.22
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 123604296) is 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 C=CC=Cc1ccccc1N(c1cccc(-c2ccccc2)c1)c1c2ccccc2c(N(c2cccc(-c3ccccc3)c2)c2cccc3ccccc23)c2cc3c(cc12)C(C)(C)c1cc(N(c2cccc(-c4ccccc4)c2)c2cccc4ccccc24)ccc1-3.

What is the InChIKey of 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 RALJFKLEJGIGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H65N3/c1-4-5-28-66-37-17-22-50-84(66)91(71-44-24-41-68(56-71)62-31-11-7-12-32-62)88-78-49-21-20-48-77(78)87(92(86-52-27-39-65-36-16-19-47-75(65)86)72-45-25-42-69(57-72)63-33-13-8-14-34-63)80-59-79-76-54-53-73(58-82(76)89(2,3)83(79)60-81(80)88)90(85-51-26-38-64-35-15-18-46-74(64)85)70-43-23-40-67(55-70)61-29-9-6-10-30-61/h4-60H,1H2,2-3H3.

What are the key properties of 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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?

14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 1176.52 g/mol, XLogP of 25.22, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-N-(2-buta-1,3-dienylphenyl)-10,10-dimethyl-7-N,21-N-dinaphthalen-1-yl-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 123604296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).