9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine

C67H72N2O8 — CID 58403161

About 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine

9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine (PubChem CID 58403161) has the molecular formula C67H72N2O8 and a molecular weight of 1033.32 g/mol. Its IUPAC name is 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine.

Molecular Properties

• Compound Name: 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine
• PubChem CID: 58403161
• Molecular Formula: C67H72N2O8
• Molecular Weight: 1033.32 g/mol
• Exact Mass: 1032.53
• IUPAC Name: 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine
• SMILES: C=C(C)C(=C)OCCOc1ccc(N(c2ccc(OCCOC(=C)C(=C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(OCCOC(=C)C(=C)C)cc4)c4ccc(OCCOC(=C)C(=C)C)cc4)ccc2-3)cc1
• InChI: InChI=1S/C67H72N2O8/c1-45(2)49(9)70-35-39-74-59-25-15-53(16-26-59)68(54-17-27-60(28-18-54)75-40-36-71-50(10)46(3)4)57-23-33-63-64-34-24-58(44-66(64)67(13,14)65(63)43-57)69(55-19-29-61(30-20-55)76-41-37-72-51(11)47(5)6)56-21-31-62(32-22-56)77-42-38-73-52(12)48(7)8/h15-34,43-44H,1,3,5,7,9-12,35-42H2,2,4,6,8,13-14H3
• InChIKey: JQWKVBBTBCHYDP-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 80.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.32
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine?

The IUPAC name of 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine (CID 58403161) is 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine.

What is the SMILES notation for 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine?

The canonical SMILES for 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine is C=C(C)C(=C)OCCOc1ccc(N(c2ccc(OCCOC(=C)C(=C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(OCCOC(=C)C(=C)C)cc4)c4ccc(OCCOC(=C)C(=C)C)cc4)ccc2-3)cc1.

What is the InChIKey of 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine?

The InChIKey is JQWKVBBTBCHYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72N2O8/c1-45(2)49(9)70-35-39-74-59-25-15-53(16-26-59)68(54-17-27-60(28-18-54)75-40-36-71-50(10)46(3)4)57-23-33-63-64-34-24-58(44-66(64)67(13,14)65(63)43-57)69(55-19-29-61(30-20-55)76-41-37-72-51(11)47(5)6)56-21-31-62(32-22-56)77-42-38-73-52(12)48(7)8/h15-34,43-44H,1,3,5,7,9-12,35-42H2,2,4,6,8,13-14H3.

What are the key properties of 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine?

9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine has a molecular weight of 1033.32 g/mol, XLogP of 16.87, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]fluorene-2,7-diamine is sourced from PubChem (CID 58403161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).