N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine

C47H40N2 — CID 145212227

IUPACN-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine
SMILESC=C(c1ccccc1/C=C\C)c1c(Nc2ccc(C3(c4ccccc4)NC3c3ccccc3)cc2)cc(-c2ccccc2)c2c1CCC=C2
InChIInChI=1S/C47H40N2/c1-3-17-34-20-13-14-25-40(34)33(2)45-42-27-16-15-26-41(42)43(35-18-7-4-8-19-35)32-44(45)48-39-30-28-38(29-31-39)47(37-23-11-6-12-24-37)46(49-47)36-21-9-5-10-22-36/h3-15,17-26,28-32,46,48-49H,2,16,27H2,1H3/b17-3-
InChIKeyVYCBMWXTQDTLCN-YPEHOIGNSA-N
MW632.85 g/mol
LogP11.74
Rot. Bonds9

About N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine

N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine (PubChem CID 145212227) has the molecular formula C47H40N2 and a molecular weight of 632.85 g/mol. Its IUPAC name is N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine
PubChem CID145212227
Molecular FormulaC47H40N2
Molecular Weight632.85 g/mol
Exact Mass632.32
IUPAC NameN-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine
SMILESC=C(c1ccccc1/C=C\C)c1c(Nc2ccc(C3(c4ccccc4)NC3c3ccccc3)cc2)cc(-c2ccccc2)c2c1CCC=C2
InChIInChI=1S/C47H40N2/c1-3-17-34-20-13-14-25-40(34)33(2)45-42-27-16-15-26-41(42)43(35-18-7-4-8-19-35)32-44(45)48-39-30-28-38(29-31-39)47(37-23-11-6-12-24-37)46(49-47)36-21-9-5-10-22-36/h3-15,17-26,28-32,46,48-49H,2,16,27H2,1H3/b17-3-
InChIKeyVYCBMWXTQDTLCN-YPEHOIGNSA-N
XLogP11.74
TPSA33.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine?
The IUPAC name of N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine (CID 145212227) is N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine.
What is the SMILES notation for N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine?
The canonical SMILES for N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine is C=C(c1ccccc1/C=C\C)c1c(Nc2ccc(C3(c4ccccc4)NC3c3ccccc3)cc2)cc(-c2ccccc2)c2c1CCC=C2.
What is the InChIKey of N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine?
The InChIKey is VYCBMWXTQDTLCN-YPEHOIGNSA-N. The full InChI is InChI=1S/C47H40N2/c1-3-17-34-20-13-14-25-40(34)33(2)45-42-27-16-15-26-41(42)43(35-18-7-4-8-19-35)32-44(45)48-39-30-28-38(29-31-39)47(37-23-11-6-12-24-37)46(49-47)36-21-9-5-10-22-36/h3-15,17-26,28-32,46,48-49H,2,16,27H2,1H3/b17-3-.
What are the key properties of N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine?
N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine has a molecular weight of 632.85 g/mol, XLogP of 11.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-diphenylaziridin-2-yl)phenyl]-4-phenyl-1-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-7,8-dihydronaphthalen-2-amine is sourced from PubChem (CID 145212227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).