2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine

C77H56N2 — CID 89061140

About 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine

2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine (PubChem CID 89061140) has the molecular formula C77H56N2 and a molecular weight of 1009.31 g/mol. Its IUPAC name is 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine
• PubChem CID: 89061140
• Molecular Formula: C77H56N2
• Molecular Weight: 1009.31 g/mol
• Exact Mass: 1008.44
• IUPAC Name: 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4c5cc(N(C6=CCCC=C6)c6cccc7ccccc67)ccc5c(-c5cccc6ccccc56)c5cc(N(c6ccccc6)c6cccc7ccccc67)ccc45)cc3)cc21
• InChI: InChI=1S/C77H56N2/c1-77(2)71-35-16-15-33-64(71)65-45-42-56(48-72(65)77)51-38-40-55(41-39-51)75-67-46-43-60(79(58-28-7-4-8-29-58)74-37-19-25-54-22-11-14-32-63(54)74)50-70(67)76(66-34-17-23-52-20-9-12-30-61(52)66)68-47-44-59(49-69(68)75)78(57-26-5-3-6-27-57)73-36-18-24-53-21-10-13-31-62(53)73/h4-5,7-50H,3,6H2,1-2H3
• InChIKey: FJZPNRIKCUHLLW-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.31
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine?

The IUPAC name of 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine (CID 89061140) is 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine.

What is the SMILES notation for 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine?

The canonical SMILES for 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4c5cc(N(C6=CCCC=C6)c6cccc7ccccc67)ccc5c(-c5cccc6ccccc56)c5cc(N(c6ccccc6)c6cccc7ccccc67)ccc45)cc3)cc21.

What is the InChIKey of 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine?

The InChIKey is FJZPNRIKCUHLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H56N2/c1-77(2)71-35-16-15-33-64(71)65-45-42-56(48-72(65)77)51-38-40-55(41-39-51)75-67-46-43-60(79(58-28-7-4-8-29-58)74-37-19-25-54-22-11-14-32-63(54)74)50-70(67)76(66-34-17-23-52-20-9-12-30-61(52)66)68-47-44-59(49-69(68)75)78(57-26-5-3-6-27-57)73-36-18-24-53-21-10-13-31-62(53)73/h4-5,7-50H,3,6H2,1-2H3.

What are the key properties of 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine?

2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine has a molecular weight of 1009.31 g/mol, XLogP of 21.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine is sourced from PubChem (CID 89061140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).