ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine

C76H95N3 — CID 158200575

About ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine

ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine (PubChem CID 158200575) has the molecular formula C76H95N3 and a molecular weight of 1050.62 g/mol. Its IUPAC name is ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine.

Molecular Properties

• Compound Name: ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine
• PubChem CID: 158200575
• Molecular Formula: C76H95N3
• Molecular Weight: 1050.62 g/mol
• Exact Mass: 1049.75
• IUPAC Name: ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine
• SMILES: CC.CC.CC.CC.CC.CC.CC.Cc1c(N(c2ccccc2)c2ccccc2)c(C)c2c(N(c3ccccc3)c3ccccc3)c3c(C)c(C)c(N(c4ccccc4)c4ccccc4)c(C)c3c(-c3ccccc3)c2c1C
• InChI: InChI=1S/C62H53N3.7C2H6/c1-42-44(3)61(64(51-34-20-10-21-35-51)52-36-22-11-23-37-52)47(6)58-55(42)59(48-28-14-7-15-29-48)56-46(5)60(63(49-30-16-8-17-31-49)50-32-18-9-19-33-50)45(4)43(2)57(56)62(58)65(53-38-24-12-25-39-53)54-40-26-13-27-41-54;7*1-2/h7-41H,1-6H3;7*1-2H3
• InChIKey: GAWOONZQOIVIIT-UHFFFAOYSA-N
• XLogP: 25.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.62
LogP ≤ 5	25.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine?

The IUPAC name of ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine (CID 158200575) is ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine.

What is the SMILES notation for ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine?

The canonical SMILES for ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine is CC.CC.CC.CC.CC.CC.CC.Cc1c(N(c2ccccc2)c2ccccc2)c(C)c2c(N(c3ccccc3)c3ccccc3)c3c(C)c(C)c(N(c4ccccc4)c4ccccc4)c(C)c3c(-c3ccccc3)c2c1C.

What is the InChIKey of ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine?

The InChIKey is GAWOONZQOIVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53N3.7C2H6/c1-42-44(3)61(64(51-34-20-10-21-35-51)52-36-22-11-23-37-52)47(6)58-55(42)59(48-28-14-7-15-29-48)56-46(5)60(63(49-30-16-8-17-31-49)50-32-18-9-19-33-50)45(4)43(2)57(56)62(58)65(53-38-24-12-25-39-53)54-40-26-13-27-41-54;7*1-2/h7-41H,1-6H3;7*1-2H3.

What are the key properties of ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine?

ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine has a molecular weight of 1050.62 g/mol, XLogP of 25.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1,3,4,5,7,8-hexamethyl-2-N,2-N,6-N,6-N,9-N,9-N,10-heptakis-phenylanthracene-2,6,9-triamine is sourced from PubChem (CID 158200575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).