(1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

C83H95NO — CID 11446151

IUPAC(1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCCCCCC1(CCCCCC)c2cc(C#CC3=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(C#Cc6ccccc6)ccc4-5)[C@]45CCCC[C@H]4[C@@]3(N(C)C)C=C5OCC)ccc2-c2ccc(C#Cc3ccccc3)cc21
InChIInChI=1S/C83H95NO/c1-8-13-17-28-52-80(53-29-18-14-9-2)73-57-64(40-38-62-33-23-21-24-34-62)42-47-68(73)69-49-44-66(59-74(69)80)45-51-72-79(82-56-32-27-37-77(82)83(72,84(6)7)61-78(82)85-12-5)67-46-50-71-70-48-43-65(41-39-63-35-25-22-26-36-63)58-75(70)81(76(71)60-67,54-30-19-15-10-3)55-31-20-16-11-4/h21-26,33-36,42-44,46-50,57-61,77H,8-20,27-32,37,52-56H2,1-7H3/t77-,82-,83-/m1/s1
InChIKeyNGRAXXSZFZUYTC-NPPOIKGKSA-N
MW1122.68 g/mol
LogP21.13
Rot. Bonds24

About (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine

(1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (PubChem CID 11446151) has the molecular formula C83H95NO and a molecular weight of 1122.68 g/mol. Its IUPAC name is (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.

Molecular Properties

Compound Name(1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
PubChem CID11446151
Molecular FormulaC83H95NO
Molecular Weight1122.68 g/mol
Exact Mass1121.74
IUPAC Name(1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCCCCCC1(CCCCCC)c2cc(C#CC3=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(C#Cc6ccccc6)ccc4-5)[C@]45CCCC[C@H]4[C@@]3(N(C)C)C=C5OCC)ccc2-c2ccc(C#Cc3ccccc3)cc21
InChIInChI=1S/C83H95NO/c1-8-13-17-28-52-80(53-29-18-14-9-2)73-57-64(40-38-62-33-23-21-24-34-62)42-47-68(73)69-49-44-66(59-74(69)80)45-51-72-79(82-56-32-27-37-77(82)83(72,84(6)7)61-78(82)85-12-5)67-46-50-71-70-48-43-65(41-39-63-35-25-22-26-36-63)58-75(70)81(76(71)60-67,54-30-19-15-10-3)55-31-20-16-11-4/h21-26,33-36,42-44,46-50,57-61,77H,8-20,27-32,37,52-56H2,1-7H3/t77-,82-,83-/m1/s1
InChIKeyNGRAXXSZFZUYTC-NPPOIKGKSA-N
XLogP21.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.68
LogP ≤ 521.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The IUPAC name of (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (CID 11446151) is (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine.
What is the SMILES notation for (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The canonical SMILES for (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is CCCCCCC1(CCCCCC)c2cc(C#CC3=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(C#Cc6ccccc6)ccc4-5)[C@]45CCCC[C@H]4[C@@]3(N(C)C)C=C5OCC)ccc2-c2ccc(C#Cc3ccccc3)cc21.
What is the InChIKey of (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The InChIKey is NGRAXXSZFZUYTC-NPPOIKGKSA-N. The full InChI is InChI=1S/C83H95NO/c1-8-13-17-28-52-80(53-29-18-14-9-2)73-57-64(40-38-62-33-23-21-24-34-62)42-47-68(73)69-49-44-66(59-74(69)80)45-51-72-79(82-56-32-27-37-77(82)83(72,84(6)7)61-78(82)85-12-5)67-46-50-71-70-48-43-65(41-39-63-35-25-22-26-36-63)58-75(70)81(76(71)60-67,54-30-19-15-10-3)55-31-20-16-11-4/h21-26,33-36,42-44,46-50,57-61,77H,8-20,27-32,37,52-56H2,1-7H3/t77-,82-,83-/m1/s1.
What are the key properties of (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
(1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine has a molecular weight of 1122.68 g/mol, XLogP of 21.13, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-9-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]-8-[2-[9,9-dihexyl-7-(2-phenylethynyl)fluoren-2-yl]ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is sourced from PubChem (CID 11446151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).