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

C67H87NO — CID 11158857

IUPAC(1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C#CC3=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)[C@]45CCCC[C@H]4[C@@]3(N(C)C)C=C5OCC)cc21
InChIInChI=1S/C67H87NO/c1-8-13-17-26-42-64(43-27-18-14-9-2)56-33-23-21-31-52(56)54-39-36-50(47-59(54)64)37-41-58-63(66-46-30-25-35-61(66)67(58,68(6)7)49-62(66)69-12-5)51-38-40-55-53-32-22-24-34-57(53)65(60(55)48-51,44-28-19-15-10-3)45-29-20-16-11-4/h21-24,31-34,36,38-40,47-49,61H,8-20,25-30,35,42-46H2,1-7H3/t61-,66-,67-/m1/s1
InChIKeyPZAVOYPZAKHLLX-PYNCLWJGSA-N
MW922.44 g/mol
LogP18.33
Rot. Bonds24

About (1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-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-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (PubChem CID 11158857) has the molecular formula C67H87NO and a molecular weight of 922.44 g/mol. Its IUPAC name is (1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-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-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
PubChem CID11158857
Molecular FormulaC67H87NO
Molecular Weight922.44 g/mol
Exact Mass921.68
IUPAC Name(1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C#CC3=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)[C@]45CCCC[C@H]4[C@@]3(N(C)C)C=C5OCC)cc21
InChIInChI=1S/C67H87NO/c1-8-13-17-26-42-64(43-27-18-14-9-2)56-33-23-21-31-52(56)54-39-36-50(47-59(54)64)37-41-58-63(66-46-30-25-35-61(66)67(58,68(6)7)49-62(66)69-12-5)51-38-40-55-53-32-22-24-34-57(53)65(60(55)48-51,44-28-19-15-10-3)45-29-20-16-11-4/h21-24,31-34,36,38-40,47-49,61H,8-20,25-30,35,42-46H2,1-7H3/t61-,66-,67-/m1/s1
InChIKeyPZAVOYPZAKHLLX-PYNCLWJGSA-N
XLogP18.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.44
LogP ≤ 518.33
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-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-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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Related Compounds

(1S,6R,7R)-10-ethoxy-N,N-dimethyl-9-phenyl-8-[(E)-4-phenylbut-1-en-3-ynyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 10895388
(1R,6R,7R)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11238678
(1R,6R,7R)-8-(9,9-dihexylfluoren-2-yl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11319045
(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
(1R,6S,7S)-10-ethoxy-N,N-dimethyl-9-phenyl-8-[(E)-4-phenylbut-1-en-3-ynyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23229136
(1R,6S,7S)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23230450
(1S,6S,7S)-10-ethoxy-8-(7-ethynyl-9,9-dihexylfluoren-2-yl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23231243
(1S,6S,7S)-8-(9,9-dihexylfluoren-2-yl)-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23231887
(1R,6S,7S)-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 23232770

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-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-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine (CID 11158857) is (1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-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-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-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-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C#CC3=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)[C@]45CCCC[C@H]4[C@@]3(N(C)C)C=C5OCC)cc21.
What is the InChIKey of (1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine?
The InChIKey is PZAVOYPZAKHLLX-PYNCLWJGSA-N. The full InChI is InChI=1S/C67H87NO/c1-8-13-17-26-42-64(43-27-18-14-9-2)56-33-23-21-31-52(56)54-39-36-50(47-59(54)64)37-41-58-63(66-46-30-25-35-61(66)67(58,68(6)7)49-62(66)69-12-5)51-38-40-55-53-32-22-24-34-57(53)65(60(55)48-51,44-28-19-15-10-3)45-29-20-16-11-4/h21-24,31-34,36,38-40,47-49,61H,8-20,25-30,35,42-46H2,1-7H3/t61-,66-,67-/m1/s1.
What are the key properties of (1S,6R,7R)-9-(9,9-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-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-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine has a molecular weight of 922.44 g/mol, XLogP of 18.33, 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-dihexylfluoren-2-yl)-8-[2-(9,9-dihexylfluoren-2-yl)ethynyl]-10-ethoxy-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine is sourced from PubChem (CID 11158857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).