(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

C42H55NO — CID 23231243

IUPAC(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
SMILESC#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)ccc1-2
InChIInChI=1S/C42H55NO/c1-7-11-13-16-24-40(25-17-14-12-8-2)35-27-31(9-3)20-22-33(35)34-23-21-32(28-36(34)40)37-29-41-26-18-15-19-38(41)42(37,43(5)6)30-39(41)44-10-4/h3,20-23,27-30,38H,7-8,10-19,24-26H2,1-2,4-6H3/t38-,41-,42-/m0/s1
InChIKeyNSHPBNDNEMKZJZ-WRKMSPPGSA-N
MW589.91 g/mol
LogP10.68
Rot. Bonds14

About (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

(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 (PubChem CID 23231243) has the molecular formula C42H55NO and a molecular weight of 589.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23231243
Molecular FormulaC42H55NO
Molecular Weight589.91 g/mol
Exact Mass589.43
IUPAC Name(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
SMILESC#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)ccc1-2
InChIInChI=1S/C42H55NO/c1-7-11-13-16-24-40(25-17-14-12-8-2)35-27-31(9-3)20-22-33(35)34-23-21-32(28-36(34)40)37-29-41-26-18-15-19-38(41)42(37,43(5)6)30-39(41)44-10-4/h3,20-23,27-30,38H,7-8,10-19,24-26H2,1-2,4-6H3/t38-,41-,42-/m0/s1
InChIKeyNSHPBNDNEMKZJZ-WRKMSPPGSA-N
XLogP10.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.91
LogP ≤ 510.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C3=C[C@@]45CCCC[C@@H]4[C@]3(N(C)C)C=C5OCC)ccc1-2.
What is the InChIKey of (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?
The InChIKey is NSHPBNDNEMKZJZ-WRKMSPPGSA-N. The full InChI is InChI=1S/C42H55NO/c1-7-11-13-16-24-40(25-17-14-12-8-2)35-27-31(9-3)20-22-33(35)34-23-21-32(28-36(34)40)37-29-41-26-18-15-19-38(41)42(37,43(5)6)30-39(41)44-10-4/h3,20-23,27-30,38H,7-8,10-19,24-26H2,1-2,4-6H3/t38-,41-,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.91 g/mol, XLogP of 10.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23231243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).