1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine

C38H35N — CID 161311043

IUPAC1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine
SMILESCCCCCCC(N)Cc1cccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12
InChIInChI=1S/C38H35N/c1-2-3-4-11-20-32(39)28-31-19-14-23-36-35(26-24-29-15-7-5-8-16-29)33-21-12-13-22-34(33)37(38(31)36)27-25-30-17-9-6-10-18-30/h5-10,12-19,21-23,32H,2-4,11,20,28,39H2,1H3
InChIKeyVIWUXJJBIAGRMT-UHFFFAOYSA-N
MW505.71 g/mol
LogP8.63
Rot. Bonds7

About 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine

1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine (PubChem CID 161311043) has the molecular formula C38H35N and a molecular weight of 505.71 g/mol. Its IUPAC name is 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine.

Molecular Properties

Compound Name1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine
PubChem CID161311043
Molecular FormulaC38H35N
Molecular Weight505.71 g/mol
Exact Mass505.28
IUPAC Name1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine
SMILESCCCCCCC(N)Cc1cccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12
InChIInChI=1S/C38H35N/c1-2-3-4-11-20-32(39)28-31-19-14-23-36-35(26-24-29-15-7-5-8-16-29)33-21-12-13-22-34(33)37(38(31)36)27-25-30-17-9-6-10-18-30/h5-10,12-19,21-23,32H,2-4,11,20,28,39H2,1H3
InChIKeyVIWUXJJBIAGRMT-UHFFFAOYSA-N
XLogP8.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-2,3-bis(2-phenylethynyl)benzene
CID 101034716
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
1-(1-benzothiophen-3-yl)heptan-2-amine
CID 115823990
8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 88555061
1-(3-chloro-2-fluorophenyl)octan-2-amine
CID 82806578
1-(2-chloro-3-fluorophenyl)nonan-2-amine
CID 105032502
1-(2-chloro-3-fluorophenyl)octan-2-amine
CID 105032513
1-(3-chloro-2-fluorophenyl)dodecan-2-amine
CID 82789502
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
1-(2-methylhexadecyl)naphthalene
CID 139758361
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795

Frequently Asked Questions

What is the IUPAC name of 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine?
The IUPAC name of 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine (CID 161311043) is 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine.
What is the SMILES notation for 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine?
The canonical SMILES for 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine is CCCCCCC(N)Cc1cccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12.
What is the InChIKey of 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine?
The InChIKey is VIWUXJJBIAGRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N/c1-2-3-4-11-20-32(39)28-31-19-14-23-36-35(26-24-29-15-7-5-8-16-29)33-21-12-13-22-34(33)37(38(31)36)27-25-30-17-9-6-10-18-30/h5-10,12-19,21-23,32H,2-4,11,20,28,39H2,1H3.
What are the key properties of 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine?
1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine has a molecular weight of 505.71 g/mol, XLogP of 8.63, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine is sourced from PubChem (CID 161311043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).