ethane;10-ethynyl-N,N-diphenylanthracen-9-amine

C32H31N — CID 145120121

IUPACethane;10-ethynyl-N,N-diphenylanthracen-9-amine
SMILESC#Cc1c2ccccc2c(N(c2ccccc2)c2ccccc2)c2ccccc12.CC.CC
InChIInChI=1S/C28H19N.2C2H6/c1-2-23-24-17-9-11-19-26(24)28(27-20-12-10-18-25(23)27)29(21-13-5-3-6-14-21)22-15-7-4-8-16-22;2*1-2/h1,3-20H;2*1-2H3
InChIKeyXQFOUWCCKKAXQV-UHFFFAOYSA-N
MW429.61 g/mol
LogP9.50
Rot. Bonds3

About ethane;10-ethynyl-N,N-diphenylanthracen-9-amine

ethane;10-ethynyl-N,N-diphenylanthracen-9-amine (PubChem CID 145120121) has the molecular formula C32H31N and a molecular weight of 429.61 g/mol. Its IUPAC name is ethane;10-ethynyl-N,N-diphenylanthracen-9-amine.

Molecular Properties

Compound Nameethane;10-ethynyl-N,N-diphenylanthracen-9-amine
PubChem CID145120121
Molecular FormulaC32H31N
Molecular Weight429.61 g/mol
Exact Mass429.25
IUPAC Nameethane;10-ethynyl-N,N-diphenylanthracen-9-amine
SMILESC#Cc1c2ccccc2c(N(c2ccccc2)c2ccccc2)c2ccccc12.CC.CC
InChIInChI=1S/C28H19N.2C2H6/c1-2-23-24-17-9-11-19-26(24)28(27-20-12-10-18-25(23)27)29(21-13-5-3-6-14-21)22-15-7-4-8-16-22;2*1-2/h1,3-20H;2*1-2H3
InChIKeyXQFOUWCCKKAXQV-UHFFFAOYSA-N
XLogP9.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-ethynyl-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 135243477
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine
CID 161046775
ethane;1,2,3,4,5,6,7,8-octamethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 91289022
9-N,9-N,10-N-triphenyl-10-N-[4-[(Z)-2-phenylethenyl]phenyl]anthracene-9,10-diamine
CID 145488159
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
9-N,10-N-bis[4-(2-methylbutan-2-yl)phenyl]-9-N,10-N-diphenylanthracene-9,10-diamine
CID 134483225
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)phenanthrene-9,10-diamine
CID 22105096
[4-(4-benzoyl-N-[10-(4-benzoyl-N-(4-benzoylphenyl)anilino)anthracen-9-yl]anilino)phenyl]-phenylmethanone
CID 20665503
9-N,9-N,10-N,10-N-tetrakis(4-chlorophenyl)anthracene-9,10-diamine
CID 20665542
9-N-benzyl-9-N,10-N,10-N-triphenylanthracene-9,10-diamine
CID 134477124
N,N-diphenyl-20-[10-(N-phenylanilino)anthracen-9-yl]heptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaen-9-amine
CID 23568249

Frequently Asked Questions

What is the IUPAC name of ethane;10-ethynyl-N,N-diphenylanthracen-9-amine?
The IUPAC name of ethane;10-ethynyl-N,N-diphenylanthracen-9-amine (CID 145120121) is ethane;10-ethynyl-N,N-diphenylanthracen-9-amine.
What is the SMILES notation for ethane;10-ethynyl-N,N-diphenylanthracen-9-amine?
The canonical SMILES for ethane;10-ethynyl-N,N-diphenylanthracen-9-amine is C#Cc1c2ccccc2c(N(c2ccccc2)c2ccccc2)c2ccccc12.CC.CC.
What is the InChIKey of ethane;10-ethynyl-N,N-diphenylanthracen-9-amine?
The InChIKey is XQFOUWCCKKAXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N.2C2H6/c1-2-23-24-17-9-11-19-26(24)28(27-20-12-10-18-25(23)27)29(21-13-5-3-6-14-21)22-15-7-4-8-16-22;2*1-2/h1,3-20H;2*1-2H3.
What are the key properties of ethane;10-ethynyl-N,N-diphenylanthracen-9-amine?
ethane;10-ethynyl-N,N-diphenylanthracen-9-amine has a molecular weight of 429.61 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-ethynyl-N,N-diphenylanthracen-9-amine is sourced from PubChem (CID 145120121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).