(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

C40H55NO — CID 23231887

IUPAC(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
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)cc21
InChIInChI=1S/C40H55NO/c1-6-9-11-16-24-38(25-17-12-10-7-2)33-20-14-13-19-31(33)32-23-22-30(27-34(32)38)35-28-39-26-18-15-21-36(39)40(35,41(4)5)29-37(39)42-8-3/h13-14,19-20,22-23,27-29,36H,6-12,15-18,21,24-26H2,1-5H3/t36-,39-,40-/m0/s1
InChIKeyWHNXXHLKGUMWCN-WJSRYLCYSA-N
MW565.89 g/mol
LogP10.70
Rot. Bonds14

About (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

(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 (PubChem CID 23231887) has the molecular formula C40H55NO and a molecular weight of 565.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23231887
Molecular FormulaC40H55NO
Molecular Weight565.89 g/mol
Exact Mass565.43
IUPAC Name(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
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)cc21
InChIInChI=1S/C40H55NO/c1-6-9-11-16-24-38(25-17-12-10-7-2)33-20-14-13-19-31(33)32-23-22-30(27-34(32)38)35-28-39-26-18-15-21-36(39)40(35,41(4)5)29-37(39)42-8-3/h13-14,19-20,22-23,27-29,36H,6-12,15-18,21,24-26H2,1-5H3/t36-,39-,40-/m0/s1
InChIKeyWHNXXHLKGUMWCN-WJSRYLCYSA-N
XLogP10.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.89
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11164803
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-[3-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11164804
(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[4-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23230492
(1S,6S,7S)-10-ethoxy-N,N-dimethyl-8-[3-(trifluoromethyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 23230493
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-[4-(4-propylphenyl)phenyl]tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 10862871
(1R,6R,7R)-10-ethoxy-N,N-dimethyl-8-phenyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 10892258
(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-N,N-dimethyl-8-(4-propylphenyl)tricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11089466
(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
(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,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
CID 11244264
(1R,6R,7R)-10-ethoxy-8-(4-ethynylphenyl)-N,N-dimethyltricyclo[5.2.2.01,6]undeca-8,10-dien-7-amine
CID 11313612

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)cc21.
What is the InChIKey of (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?
The InChIKey is WHNXXHLKGUMWCN-WJSRYLCYSA-N. The full InChI is InChI=1S/C40H55NO/c1-6-9-11-16-24-38(25-17-12-10-7-2)33-20-14-13-19-31(33)32-23-22-30(27-34(32)38)35-28-39-26-18-15-21-36(39)40(35,41(4)5)29-37(39)42-8-3/h13-14,19-20,22-23,27-29,36H,6-12,15-18,21,24-26H2,1-5H3/t36-,39-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.89 g/mol, XLogP of 10.70, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23231887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).