9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine

C82H56N2 — CID 89189749

About 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine

9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine (PubChem CID 89189749) has the molecular formula C82H56N2 and a molecular weight of 1069.36 g/mol. Its IUPAC name is 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine
• PubChem CID: 89189749
• Molecular Formula: C82H56N2
• Molecular Weight: 1069.36 g/mol
• Exact Mass: 1068.44
• IUPAC Name: 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine
• SMILES: C1=Cc2cc(N(c3ccc4ccccc4c3)c3ccc4c(C5=CC=C6c7ccccc7C=CC6C5)c5cc(N(c6ccc7ccccc7c6)c6ccc7ccccc7c6)ccc5c(-c5ccc6c(ccc7ccccc76)c5)c4c3)ccc2CC1
• InChI: InChI=1S/C82H56N2/c1-5-19-59-47-67(35-29-53(59)13-1)83(68-36-30-54-14-2-6-20-60(54)48-68)71-39-43-77-79(51-71)81(65-33-41-75-63(45-65)27-25-57-17-9-11-23-73(57)75)78-44-40-72(52-80(78)82(77)66-34-42-76-64(46-66)28-26-58-18-10-12-24-74(58)76)84(69-37-31-55-15-3-7-21-61(55)49-69)70-38-32-56-16-4-8-22-62(56)50-70/h1-3,5-15,17-44,46-52,63H,4,16,45H2
• InChIKey: SWUUGEHYKMAOON-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.36
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine?

The IUPAC name of 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine (CID 89189749) is 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine.

What is the SMILES notation for 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine?

The canonical SMILES for 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine is C1=Cc2cc(N(c3ccc4ccccc4c3)c3ccc4c(C5=CC=C6c7ccccc7C=CC6C5)c5cc(N(c6ccc7ccccc7c6)c6ccc7ccccc7c6)ccc5c(-c5ccc6c(ccc7ccccc76)c5)c4c3)ccc2CC1.

What is the InChIKey of 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine?

The InChIKey is SWUUGEHYKMAOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56N2/c1-5-19-59-47-67(35-29-53(59)13-1)83(68-36-30-54-14-2-6-20-60(54)48-68)71-39-43-77-79(51-71)81(65-33-41-75-63(45-65)27-25-57-17-9-11-23-73(57)75)78-44-40-72(52-80(78)82(77)66-34-42-76-64(46-66)28-26-58-18-10-12-24-74(58)76)84(69-37-31-55-15-3-7-21-61(55)49-69)70-38-32-56-16-4-8-22-62(56)50-70/h1-3,5-15,17-44,46-52,63H,4,16,45H2.

What are the key properties of 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine?

9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine has a molecular weight of 1069.36 g/mol, XLogP of 22.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,10a-dihydrophenanthren-2-yl)-6-N-(5,6-dihydronaphthalen-2-yl)-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenanthren-2-ylanthracene-2,6-diamine is sourced from PubChem (CID 89189749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).